Information card for entry 2215498

Structure parameters

• Common name: 1-benzoyl-2-(2-benzyloxyphenyl)-2-pyrrolidinecarbonitrile
• Chemical name: <i>cis</i>-1-Benzoyl-2-(2-benzyloxy-5-chlorophenyl)-4- chloropyrrolidine-2-carbonitrile
• Formula: C25 H20 Cl2 N2 O2
• Calculated formula: C25 H20 Cl2 N2 O2
• SMILES: Clc1cc([C@]2(N(C[C@H](Cl)C2)C(=O)c2ccccc2)C#N)c(cc1)OCc1ccccc1.Clc1cc([C@@]2(N(C[C@@H](Cl)C2)C(=O)c2ccccc2)C#N)c(cc1)OCc1ccccc1
• Title of publication: <i>cis</i>-1-Benzoyl-2-(2-benzyloxy-5-chlorophenyl)-4-chloropyrrolidine-2-carbonitrile
• Authors of publication: Tamazyan, Rafael; Matevosyan, Levon; Martirosyan, Ashot; Gasparyan, Sahak; Raymond Schinazi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4069 - o4069
• a: 9.803 ± 0.002 Å
• b: 10.653 ± 0.002 Å
• c: 12.364 ± 0.003 Å
• α: 72.12 ± 0.03°
• β: 85.82 ± 0.03°
• γ: 63.71 ± 0.03°
• Cell volume: 1098.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes