Information card for entry 2213651

Structure parameters

• Chemical name: Methyl 3-(3,4,5-tribromo-1<i>H</i>-pyrrol-2-ylcarboxamido)propionate
• Formula: C9 H9 Br3 N2 O3
• Calculated formula: C9 H9 Br3 N2 O3
• SMILES: Brc1c(c([nH]c1Br)C(=O)NCCC(=O)OC)Br
• Title of publication: Methyl 3-(3,4,5-tribromo-1<i>H</i>-pyrrol-2-ylcarboxamido)propionate
• Authors of publication: Xiang-Chao Zeng; Xin Ling; Jing Zeng; Xia Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2918 - o2918
• a: 8.7032 ± 0.0012 Å
• b: 8.6376 ± 0.0012 Å
• c: 16.962 ± 0.002 Å
• α: 90°
• β: 95.341 ± 0.002°
• γ: 90°
• Cell volume: 1269.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes