Information card for entry 2204092

Structure parameters

• Formula: C9 H10 Br2 N2 O3
• Calculated formula: C9 H10 Br2 N2 O3
• SMILES: Brc1c(Br)cc(C(=O)NCC(=O)OC)n1C
• Title of publication: Methyl (4,5-dibromo-1-methyl-1<i>H</i>-pyrrole-2-carbonylamino)acetate
• Authors of publication: Xiang Chao Zeng; Shi Hai Xu; Qin Ying Deng; Ji Wen Cai; Shu Hao Guo; Jian Gu; Dong Hong He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1283 - o1284
• a: 6.4237 ± 0.0018 Å
• b: 13.445 ± 0.004 Å
• c: 14.054 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.8 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes