Information card for entry 2205469

Structure parameters

• Chemical name: 3-(4-Bromo-1H-pyrrole-2-carboxamido)propanoic acid
• Formula: C8 H9 Br N2 O3
• Calculated formula: C8 H9 Br N2 O3
• SMILES: Brc1cc([nH]c1)C(=O)NCCC(=O)O
• Title of publication: 3-(4-Bromo-1<i>H</i>-pyrrole-2-carboxamido)propanoic acid
• Authors of publication: Xiang-Chao Zen; Shi-Hai Xu; Po-Run Liu; Jian Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1076 - o1078
• a: 7.768 ± 0.003 Å
• b: 8.497 ± 0.003 Å
• c: 9.342 ± 0.004 Å
• α: 115.572 ± 0.006°
• β: 99.093 ± 0.006°
• γ: 106.548 ± 0.006°
• Cell volume: 504.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes