Information card for entry 7151948

Structure parameters

• Common name: 1-(1-(4-chlorophenyl)ethyl)pyrrolidin-2-one
• Formula: C12 H15 Cl N2 O
• Calculated formula: C12 H15 Cl N2 O
• SMILES: Clc1ccc(NC(N2C(=O)CCC2)C)cc1
• Title of publication: Direct alkylation of indoles and amines by tert-enamides: facile access to pharmaceutically active 2-oxo-1-pyrrolidine analogues.
• Authors of publication: Jiang, Ran; Xu, Hai-Yan; Xu, Xiao-Ping; Chu, Xue-Qiang; Ji, Shun-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5659 - 5669
• a: 11.18 ± 0.003 Å
• b: 9.4995 ± 0.0018 Å
• c: 12.049 ± 0.003 Å
• α: 90°
• β: 111.894 ± 0.005°
• γ: 90°
• Cell volume: 1187.4 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No