Information card for entry 2217747

Structure parameters

• Chemical name: 1-(4-Bromobenzoyl)-2-phenylpyrrolidine-2-carboxamide
• Formula: C18 H17 Br N2 O2
• Calculated formula: C18 H17 Br N2 O2
• SMILES: Brc1ccc(C(=O)N2C(CCC2)(C(=O)N)c2ccccc2)cc1
• Title of publication: 1-(4-Bromobenzoyl)-2-phenylpyrrolidine-2-carboxamide
• Authors of publication: Tamazyan, Rafael; Ayvazyan, Armen; Martirosyan, Ashot; Harutunyan, Gohar; Martirosyan, Vahan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o580
• a: 9.5707 ± 0.0019 Å
• b: 13.738 ± 0.003 Å
• c: 13.302 ± 0.003 Å
• α: 90°
• β: 96.99 ± 0.02°
• γ: 90°
• Cell volume: 1736 ± 0.6 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes