Information card for entry 2206790

Structure parameters

• Chemical name: Ethyl (4-bromo-1H-pyrrole-2-carboxamido)acetate
• Formula: C9 H11 Br N2 O3
• Calculated formula: C9 H11 Br N2 O3
• SMILES: Brc1c[nH]c(c1)C(=O)NCC(=O)OCC
• Title of publication: Ethyl (4-bromo-1<i>H</i>-pyrrole-2-carboxamido)acetate
• Authors of publication: Xiang Chao Zeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2958 - o2960
• a: 14.944 ± 0.002 Å
• b: 5.0501 ± 0.0008 Å
• c: 16.264 ± 0.003 Å
• α: 90°
• β: 107.843 ± 0.003°
• γ: 90°
• Cell volume: 1168.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes