Author: Marlena ŁUkomska-rogala

0000000001302324

AUTHOR

Marlena ŁUkomska-rogala

showing 7 related works from this author

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

researchProduct

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

researchProduct

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

researchProduct

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

researchProduct

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

researchProduct

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

researchProduct

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

researchProduct

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