0000000001302326

AUTHOR

Marcin Jasiński

showing 11 related works from this author

Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on int…

2014

X-ray analysis of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide reveals the temperature-dependent polymorphism associated with the crystallographic symmetry conversion. The observed crystal structure transformation corresponds to a symmetry reduction from I41 /a (I) to P43 (II) space groups. The phase transition mainly concerns the subtle but clearly noticeable reorganization of molecules in the crystal space, with the structure of individual molecules left almost unchanged. The Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, revealing graphically the differences in spatial arrangements of the molecule…

Hydrogen bondingCrystallographic point groupAIM approachHydrogen bondChemistryIntermolecular forceCrystal structureCondensed Matter PhysicsAcceptorN-oxideX-ray diffractionCrystallographyPolymorphism (materials science)Intramolecular forceMoleculeHirshfeld surface analysisPhysical and Theoretical ChemistryPolymorphism
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Non-covalent interactions of N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives—a case of intramolecular N-oxide hydrogen bonds

2017

The crystal structures of new N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives are reported. The results of X-ray diffraction showed the existence of intramolecular hydrogen bonding between carboxamide nitrogen donors and N-oxide oxygen acceptors. The use of Quantum Theory of Atoms in Molecules allowed its classification as a strong interaction, with energy about 10 kcal/mol, and of intermediate character between closed shell and shared bonds. Comparison of experimental data and quantum theoretical calculations indicated that a substituent attached to the phenyl ring in the para position influences the strength and geometry of the title hydrogen bonding. Stronger π-elect…

medicine.drug_classLow-barrier hydrogen bondintramolecular hydrogen bondSubstituentCarboxamideN-oxide group010402 general chemistry01 natural scienceschemistry.chemical_compoundComputational chemistrymedicineNon-covalent interactionsHirshfeld surface analysisPhysical and Theoretical Chemistrychemistry.chemical_classification010405 organic chemistryHydrogen bondIntermolecular forceAtoms in moleculesCondensed Matter Physicshydrogen bonding0104 chemical sciencesCrystallographychemistryQTAIMIntramolecular forcesubstituent effectStructural Chemistry
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CCDC 1521300: Experimental Crystal Structure Determination

2017

Related Article: Marlena Łukomska-Rogala, Agnieszka J. Rybarczyk-Pirek, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2017|Struct.Chem.|28|1229|doi:10.1007/s11224-017-0935-x

Space GroupCrystallographyCrystal SystemCrystal StructureN-(4-bromophenyl)-15-dimethyl-3-oxo-1H-imidazole-4-carboxamideCell ParametersExperimental 3D Coordinates
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CCDC 943140: Experimental Crystal Structure Determination

2014

Related Article: Agnieszka J. Rybarczyk-Pirek, Marlena Łukomska, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2014|Struct.Chem.|25|979|doi:10.1007/s11224-014-0404-8

Space GroupCrystallographyCrystal SystemCrystal StructureN-(4-Fluorophenyl)-15-dimethyl-1H-imidazole-4-carboxamide 3-oxideCell ParametersExperimental 3D Coordinates
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CCDC 1521295: Experimental Crystal Structure Determination

2017

Related Article: Marlena Łukomska-Rogala, Agnieszka J. Rybarczyk-Pirek, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2017|Struct.Chem.|28|1229|doi:10.1007/s11224-017-0935-x

Space GroupCrystallography15-dimethyl-3-oxo-N-phenyl-1H-imidazole-4-carboxamide hydrateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1521297: Experimental Crystal Structure Determination

2017

Related Article: Marlena Łukomska-Rogala, Agnieszka J. Rybarczyk-Pirek, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2017|Struct.Chem.|28|1229|doi:10.1007/s11224-017-0935-x

Space GroupCrystallography15-dimethyl-3-oxo-N-(4-(trifluoromethyl)phenyl)-1H-imidazole-4-carboxamideCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1521299: Experimental Crystal Structure Determination

2017

Related Article: Marlena Łukomska-Rogala, Agnieszka J. Rybarczyk-Pirek, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2017|Struct.Chem.|28|1229|doi:10.1007/s11224-017-0935-x

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersN-(4-methoxyphenyl)-15-dimethyl-3-oxo-1H-imidazole-4-carboxamideExperimental 3D Coordinates
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CCDC 932320: Experimental Crystal Structure Determination

2014

Related Article: Agnieszka J. Rybarczyk-Pirek, Marlena Łukomska, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2014|Struct.Chem.|25|979|doi:10.1007/s11224-014-0404-8

Space GroupCrystallographyCrystal SystemCrystal StructureN-(4-Fluorophenyl)-15-dimethyl-1H-imidazole-4-carboxamide 3-oxideCell ParametersExperimental 3D Coordinates
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CCDC 1521296: Experimental Crystal Structure Determination

2017

Related Article: Marlena Łukomska-Rogala, Agnieszka J. Rybarczyk-Pirek, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2017|Struct.Chem.|28|1229|doi:10.1007/s11224-017-0935-x

Space GroupCrystallographyCrystal SystemCrystal StructureN-(4-cyanophenyl)-15-dimethyl-3-oxo-1H-imidazole-4-carboxamideCell ParametersExperimental 3D Coordinates
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CCDC 932321: Experimental Crystal Structure Determination

2014

Related Article: Agnieszka J. Rybarczyk-Pirek, Marlena Łukomska, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2014|Struct.Chem.|25|979|doi:10.1007/s11224-014-0404-8

Space GroupCrystallographyCrystal SystemCrystal StructureN-(4-Fluorophenyl)-15-dimethyl-1H-imidazole-4-carboxamide 3-oxideCell ParametersExperimental 3D Coordinates
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CCDC 1521298: Experimental Crystal Structure Determination

2017

Related Article: Marlena Łukomska-Rogala, Agnieszka J. Rybarczyk-Pirek, Krzysztof Ejsmont, Marcin Jasiński, Marcin Palusiak|2017|Struct.Chem.|28|1229|doi:10.1007/s11224-017-0935-x

Space GroupCrystallographyCrystal System3-hydroxy-15-dimethyl-N-(4-nitrophenyl)-1H-imidazole-4-carboxamideCrystal StructureCell ParametersExperimental 3D Coordinates
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