Information card for entry 2012813

Structure parameters

• Chemical name: 2-(4-isopropoxyphenyl)-5-oxo-1-(4-tolyl)pyrrolidine-2-carbonitrile
• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: C1(N(C(=O)CC1)c1ccc(cc1)C)(C#N)c1ccc(cc1)OC(C)C
• Title of publication: 1-Substituted derivatives of 2-aryl-5-oxopyrrolidine-2-carboxylic acid
• Authors of publication: Karapetyan, Harutyun; Tamazyan, Rafael; Martirisyan, Ashot; Hovhannesyan, Vahagn; Gasparyan, Sahak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o399 - o401
• a: 7.5182 ± 0.0015 Å
• b: 25.125 ± 0.005 Å
• c: 10.612 ± 0.002 Å
• α: 90°
• β: 106.07 ± 0.03°
• γ: 90°
• Cell volume: 1926.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.087
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes