Information card for entry 2213384

Structure parameters

• Formula: C8 H7.5 Br1.5 N O1.625
• Calculated formula: C8 H7.5 Br3 N2 O3.25
• SMILES: Brc1c([nH]c(Br)c1Br)C(=O)NCC(=O)OC.O
• Title of publication: Methyl [(3,4,5-tribromo-1<i>H</i>-pyrrolyl-2-carbonyl)amino]acetate 0.25-hydrate
• Authors of publication: Xiang-Chao Zeng; Xue-Ling Xu; Xin Ling; Jing Zeng; Xia Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2712 - o2712
• a: 15.9656 ± 0.0019 Å
• b: 9.7566 ± 0.0012 Å
• c: 16.1805 ± 0.0019 Å
• α: 90°
• β: 102.625 ± 0.002°
• γ: 90°
• Cell volume: 2459.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes