Information card for entry 2209136

Structure parameters

• Chemical name: (S)-Methyl 2-(4,5-dibromo-1H-pyrrole-2-carboxamido)-4-methylpentanoate
• Formula: C12 H16 Br2 N2 O3
• Calculated formula: C12 H16 Br2 N2 O3
• SMILES: Brc1cc([nH]c1Br)C(=O)N[C@@H](CC(C)C)C(=O)OC
• Title of publication: (<i>S</i>)-Methyl 2-(4,5-dibromo-1<i>H</i>-pyrrole-2-carboxamido)-4-methylpentanoate
• Authors of publication: Li-Hong Li; Xiang-Chao Zeng; Po-Run Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2106 - o2107
• a: 12.402 ± 0.002 Å
• b: 13.479 ± 0.003 Å
• c: 19.44 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3249.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1788
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes