Information card for entry 2206051

Structure parameters

• Chemical name: 3-[(4-Bromo-1-methyl-1H-pyrrol-2-ylcarbonyl)amino]propanoic acid
• Formula: C9 H11 Br N2 O3
• Calculated formula: C9 H11 Br N2 O3
• SMILES: O=C(O)CCNC(=O)c1n(cc(Br)c1)C
• Title of publication: 3-[(4-Bromo-1-methyl-1<i>H</i>-pyrrol-2-ylcarbonyl)amino]propanoic acid
• Authors of publication: Xiang-Chao Zeng; Jian Gu; Shi-Hai Xu; Yu-Xia Li; Po-Run Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1805 - o1806
• a: 7.824 ± 0.004 Å
• b: 8.153 ± 0.004 Å
• c: 9.227 ± 0.004 Å
• α: 102.202 ± 0.008°
• β: 97.123 ± 0.008°
• γ: 108.95 ± 0.008°
• Cell volume: 532.2 ± 0.4 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: 0.039
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes