Information card for entry 2217667

Structure parameters

• Chemical name: 1-Benzyl-2-(1H-indol-3-yl)-5-oxopyrrolidine-2-carbonitrile
• Formula: C20 H17 N3 O
• Calculated formula: C20 H17 N3 O
• SMILES: N1(C(CCC1=O)(C#N)c1c[nH]c2ccccc12)Cc1ccccc1
• Title of publication: 1-Benzyl-2-(1<i>H</i>-indol-3-yl)-5-oxopyrrolidine-2-carbonitrile
• Authors of publication: Tamazyan, Rafael; Ayvazyan Armen; Martirosyan Ashot; Gasparyan Sahak; Raymond Schinazi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o368 - o368
• a: 7.5781 ± 0.0015 Å
• b: 9.4521 ± 0.0019 Å
• c: 12.409 ± 0.003 Å
• α: 78.02 ± 0.03°
• β: 83.05 ± 0.03°
• γ: 69.68 ± 0.03°
• Cell volume: 814.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes