Information card for entry 2205735

Structure parameters

• Formula: C9 H10 Br N3 O
• Calculated formula: C9 H10 Br N3 O
• SMILES: Brc1cc([nH]c1)C(=O)N(CCC#N)C
• Title of publication: <i>N</i>-Methyl-3-(4-bromo-1<i>H</i>-pyrrole-2-carbonyl)aminopropionitrile
• Authors of publication: Xiang-Chao Zeng; Yu-Xia Li; Shi-Hai Xu; Po-Run Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1291 - o1293
• a: 8.759 ± 0.002 Å
• b: 10.488 ± 0.003 Å
• c: 12.08 ± 0.003 Å
• α: 90°
• β: 110.015 ± 0.005°
• γ: 90°
• Cell volume: 1042.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes