Search results for "1-nitropyrrolidine"

showing 2 items of 2 documents

X-ray, conformation and electronic structures of 1-nitropyrrolidine

2016

Abstract The chemistry of pyrrolidine compounds has drawn much attention because of their biological activities. The crystal and molecular structure of 1-nitropyrrolidine (C4H8NNO2) at 150K, along with calculated structures (DFT and MP2), are reported herein. In the solid-state, the asymmetric part of the unit cell is composed of one quartermolecule at the position of two perpendicular mirror planes and the five-membered ring is disordered over a mirror plane, revealing the twisted conformation. Both geometries suggest slight sp3 hybridization of the amine nitrogen atom. The non-planar geometry suggests the lack of conjugation of the amine nitrogen lone pair with the nitro group, however th…

010405 organic chemistryChemistryOrganic Chemistry1-nitropyrrolidine010402 general chemistryRing (chemistry)01 natural sciencesDFTPyrrolidine0104 chemical sciencesAnalytical ChemistryInorganic ChemistryBond lengthCrystalX-rayCrystallographychemistry.chemical_compoundPerpendicularDisorderMoleculeAmine gas treatingConformationLone pairSpectroscopyJournal of Molecular Structure
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CCDC 1409554: Experimental Crystal Structure Determination

2015

Related Article: Katarzyna Gajda, Krzysztof Ejsmont, Zdzisław Daszkiewicz, Christopher G. Gianopoulos, Bartosz Zarychta|2016|J.Mol.Struct.|1108|590|doi:10.1016/j.molstruc.2015.12.050

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-nitropyrrolidineExperimental 3D Coordinates
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