Information card for entry 2224541

Structure parameters

• Chemical name: Dimethyl 9-benzyl-3-cyano-9<i>H</i>-pyrrolo[1,2-<i>a</i>]benzimidazole-1,2-dicarboxylate
• Formula: C22 H17 N3 O4
• Calculated formula: C22 H17 N3 O4
• SMILES: c12ccccc1n(c1c(c(c(C#N)n21)C(=O)OC)C(=O)OC)Cc1ccccc1
• Title of publication: Dimethyl 9-benzyl-3-cyano-9<i>H</i>-pyrrolo[1,2-<i>a</i>]benzimidazole-1,2-dicarboxylate
• Authors of publication: Gu, Wei-Jin; Jiang, Yu-Liang; Wang, Bing-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3155
• a: 9.8681 ± 0.0015 Å
• b: 24.766 ± 0.002 Å
• c: 7.6551 ± 0.0011 Å
• α: 90°
• β: 91.973 ± 0.003°
• γ: 90°
• Cell volume: 1869.7 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1253
• 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