0000000000145181

AUTHOR

Agris Bērziņš

showing 42 related works from this author

Farmaceitiski aktīvo cietvielu solvātu veidošanās, stabilitāte un fāžu pārejas

2015

Elektroniskā versija nesatur pielikumus

Ķīmija ķīmijas tehnoloģijas un biotehnoloģijaĶīmija
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Influence of Crystallization Additives on Morphology of Selected Benzoic Acids - A Molecular Dynamics (MD) Simulation Study

2021

Two model substances were used in the study – 2,6-dimethoxybenzoic acid (2,6MeOBA) and 3-hydroxybenzoic acid (3OHBA), each having two polymorphic forms, including a form without carboxylic acid homodimers in their crystal structure. For each polymorph 2-3 largest crystal faces were selected for MD simulations and the crystal was cut along these planes by preparing simulation box with these planes facing towards solution. In the performed study it was determined which additives potentially can influence the crystal morphology (based on the selected planes) and possibly also the obtained polymorph achieved by significantly changing crystal growth rate by adsorbing on the surface. For the stud…

chemistry.chemical_classificationHydrogen bondChemistryMechanical EngineeringCarboxylic acidSorptionCrystal structureCrystal engineeringlaw.inventionCrystalSolventchemistry.chemical_compoundChemical engineeringPolymorphism (materials science)Mechanics of MaterialslawUreaGeneral Materials ScienceCrystallizationKey Engineering Materials
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Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol.

2015

(13)C, (15)N and (2)H solid-state NMR spectroscopy have been used to rationalize arrangement and dynamics of solvent molecules in a set of isostructural solvates of droperidol. The solvent molecules are determined to be dynamically disordered in the methanol and ethanol solvates, while they are ordered in the acetonitrile and nitromethane solvates. (2)H NMR spectra of deuterium-labelled samples allowed the characterization of the solvent molecule dynamics in the alcohol solvates and the non-stoichiometric hydrate. The likely motion of the alcohol molecules is rapid libration within a site, plus occasional exchange into an equivalent site related by the inversion symmetry, while the water mo…

Models MolecularNuclear and High Energy PhysicsMagnetic Resonance SpectroscopyMolecular ConformationSpin–lattice relaxationSolvent dynamicsMotional broadeningCrystallography X-RaySolid-state NMRchemistry.chemical_compoundComputational chemistryMoleculeDroperidolIsostructuralInstrumentationAb initio calculations.RadiationNitromethaneChemistryIsostructural solvatesGeneral ChemistryNuclear magnetic resonance spectroscopyHydrates/solvatesSolventNMR spectra databaseCrystallographySolid-state nuclear magnetic resonanceSolventsHydrate
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Prediction of Solid Solution Formation among Chemically Similar Molecules Using Calculation of Lattice and Intermolecular Interaction Energy

2020

Several 2-substituted 4-nitrobenzoic acid (NBA) derivatives such as 2-chloro-4-nitrobenzoic acid (2C4NBA), 2-methyl-4-nitrobenzoic acid (2CH34NBA) and 2-hydroxy-4-nitrobenzoic acid (2OH4NBA) were selected as model compounds because of their availability and chemically similar structures, in which the different group/atom (R) does not significantly affect the dominant intermolecular interactions – hydrogen bonds formed by the carboxylic group [1]. Quantum chemical calculations of lattice and intermolecular interaction energy were carried out to identify possible factors, which could be, used in prediction of the formation of solid solutions (SS) in binary systems of chemically similar molecu…

Materials scienceMechanical Engineeringlaw.inventionchemistry.chemical_compoundchemistryMechanics of MaterialsChemical physicsIntermolecular interactionlawLattice (order)Nitrobenzoic acidMoleculeGeneral Materials ScienceCrystallizationSolid solutionKey Engineering Materials
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Crystallographic Study of Solvates and Solvate Hydrates of an Antibacterial Furazidin

2022

In this study we present a detailed crystallographic analysis of multiple solvates of an antibacterial furazidin. Solvate formation of furazidin was investigated by crystallizing it from pure solvents and solvent-water mixtures. Crystal structure analysis of the obtained solvates and computational calculations were used to rationalize the main factors leading to the intermolecular interactions present in the solvate crystal structures as well as resulting in formation of the observed solvates and solvate hydrates. Furazidin forms pure solvates and solvate hydrates with solvents having large hydrogen bond acceptor propensity as well as with a hydrogen bond donor and acceptor formic acid. In …

General Materials ScienceGeneral ChemistryCondensed Matter PhysicsCrystal Growth & Design
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Computational Study of Association of Dihydroxybenzoic Acids in Solution: Testing the Molecular Self-Association Computational Methodology for Format…

2020

Already validated methodology for self-association in solutions were used to evaluate if this method could also be used in other studies regarding association in solution. Three isomeric dihydroxybenzoic acids were used to calculate Gibbs free energies of association for homodimers, heterotetramers and associates with solvent molecules by using DFT calculations in multiple environments and having different conformations.

Mechanics of MaterialsChemistryMechanical EngineeringAssociation (object-oriented programming)Self associationBinary numberGeneral Materials ScienceComputational biologyKey Engineering Materials
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Ksilazīna hidrogēnhlorīda kristāliskās formas un līdzsvars starp hidrātu un bezūdens formu

2009

Darba literatūras daļā ir dota informācija par ksilazīna hidrogēnhlorīdu, polimorfismu, pulvera rentgendifraktometriju un citām polimorfu pētīšanas metodēm, kvantitatīvo fāžu analīzi ar pulvera rentgendifraktometriju, cieto fāžu kinētiku, hidrāta – bezūdens formas stabilitātes noteikšanu un informācija par difraktogrammu indeksēšanu. Darbā noteikts, ka ksilazīna hidrogēnhlorīds eksistē kā četras nesolvatētās formas, divi hidrāti un pieci solvāti. Ir noteikts katras fāzes sastāvs un stabilitāte. Ir noteikti līdzsvara apstākļi starp hidrātu H un X formu 5 o līdz 55 oC temperatūrā. Noteikta X formas hidratācijas entalpija. Ir veikta A, H, X, Z, Y un M formu rentgendifraktogrammu indeksēšana ar…

Ķīmija
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CCDC 2122147: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione NN-dimethylacetamide solvateExperimental 3D Coordinates
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CCDC 1051734: Experimental Crystal Structure Determination

2015

Related Article: Artis Kons, Ligita Rutkovska, Agris Bērziņš, Raitis Bobrovs, Andris Actiņš|2015|CrystEngComm|17|3627|doi:10.1039/C5CE00426H

3-(hydroxy(diphenyl)methyl)-1-azoniabicyclo[2.2.2]octane chlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1895188: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide hydrochlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2121374: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione dimethyl sulfoxide solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2077764: Experimental Crystal Structure Determination

2022

Related Article: Aija Trimdale, Anatoly Mishnev, Agris Bērziņš|2021|Pharmaceutics|13|734|doi:10.3390/pharmaceutics13050734

Space GroupCrystallographyCrystal System34-dihydroxybenzoic acid 14-dioxane solvateCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1895194: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide hydrochlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1916269: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2020|CSD Communication|||

Space GroupCrystallographyCrystal SystemN-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide hydrochloride acetonitrile solvateCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1895196: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallography3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chlorideCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1916266: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride monohydrateExperimental 3D Coordinates
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CCDC 1916267: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride acetonitrile solvateExperimental 3D Coordinates
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CCDC 1895193: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide hydrochlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2122145: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

Space GroupCrystallographyCrystal SystemCrystal Structure1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione 14-dioxane solvate monohydrateCell ParametersExperimental 3D Coordinates
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CCDC 1895198: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride 2-methylpropan-1-ol solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1895189: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallography3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride formic acid solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2122135: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione formic acid solvate monohydrateExperimental 3D Coordinates
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CCDC 1051733: Experimental Crystal Structure Determination

2015

Related Article: Artis Kons, Ligita Rutkovska, Agris Bērziņš, Raitis Bobrovs, Andris Actiņš|2015|CrystEngComm|17|3627|doi:10.1039/C5CE00426H

3-(hydroxy(diphenyl)methyl)-1-azoniabicyclo[2.2.2]octane chlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1895195: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride acetic acid solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1895199: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide hydrochlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2077765: Experimental Crystal Structure Determination

2022

Related Article: Aija Trimdale, Anatoly Mishnev, Agris Bērziņš|2021|Pharmaceutics|13|734|doi:10.3390/pharmaceutics13050734

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters35-dihydroxybenzoic acid acetonitrile solvateExperimental 3D Coordinates
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CCDC 1051731: Experimental Crystal Structure Determination

2015

Related Article: Artis Kons, Ligita Rutkovska, Agris Bērziņš, Raitis Bobrovs, Andris Actiņš|2015|CrystEngComm|17|3627|doi:10.1039/C5CE00426H

3-(hydroxy(diphenyl)methyl)-1-azoniabicyclo[2.2.2]octane chloride dihydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2122164: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 928882: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione formic acid solvateExperimental 3D Coordinates
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CCDC 1895190: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride ethanol solvateExperimental 3D Coordinates
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CCDC 1895192: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride acetonitrile solvateExperimental 3D Coordinates
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CCDC 922708: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione dimethyl sulfoxide solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2122176: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione 14-dioxane solvateExperimental 3D Coordinates
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CCDC 1916268: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride acetonitrile solvateExperimental 3D Coordinates
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CCDC 922164: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione dimethyl sulfoxide solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2077766: Experimental Crystal Structure Determination

2022

Related Article: Aija Trimdale, Anatoly Mishnev, Agris Bērziņš|2021|Pharmaceutics|13|734|doi:10.3390/pharmaceutics13050734

35-dihydroxybenzoic acid tetrahydrofuran solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1051732: Experimental Crystal Structure Determination

2015

Related Article: Artis Kons, Ligita Rutkovska, Agris Bērziņš, Raitis Bobrovs, Andris Actiņš|2015|CrystEngComm|17|3627|doi:10.1039/C5CE00426H

3-(hydroxy(diphenyl)methyl)-1-azoniabicyclo[2.2.2]octane chlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1895191: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-[(7-chloro-1-benzothiophene-2-carbonyl)amino]-1-azabicyclo[2.2.2]octan-1-ium chloride benzyl alchohol solvateExperimental 3D Coordinates
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CCDC 1895197: Experimental Crystal Structure Determination

2020

Related Article: Artis Kons, Agris Bērziņš, Andris Actiņš, Toms Rekis, Sander Van Smaalen, Anatoly Mishnev|2019|Cryst.Growth Des.|19|4765|doi:10.1021/acs.cgd.9b00648

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide hydrochlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1587797: Experimental Crystal Structure Determination

2017

Related Article: Agris Bērziņš, Andris Actiņš|2014|CrystEngComm|16|3926|doi:10.1039/c3ce42077a

Space GroupCrystallographyCrystal SystemCrystal Structure3-(222-trimethyldiazan-2-ium-1-yl)propanoate monohydrateCell ParametersExperimental 3D Coordinates
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CCDC 1587798: Experimental Crystal Structure Determination

2017

Related Article: Agris Bērziņš, Andris Actiņš|2014|CrystEngComm|16|3926|doi:10.1039/c3ce42077a

Space GroupCrystallography3-(222-trimethyldiazan-2-ium-1-yl)propanoateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2121392: Experimental Crystal Structure Determination

2022

Related Article: Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš|2022|ChemRxiv|||doi:10.26434/chemrxiv-2022-rb0xk

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-24-dione NN-dimethylformamide solvateExperimental 3D Coordinates
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