Information card for entry 2235823

Structure parameters

• Chemical name: Methyl 4-[<i>N</i>-(5-bromopyrimidin-2-yl)carbamoyl]benzoate
• Formula: C13 H10 Br N3 O3
• Calculated formula: C13 H10 Br N3 O3
• SMILES: Brc1cnc(nc1)NC(=O)c1ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-[<i>N</i>-(5-bromopyrimidin-2-yl)carbamoyl]benzoate
• Authors of publication: Hu, Hui-Ling; Wu, Chia-Jun; Yeh, Chun-Wei; Chen, Jhy-Der
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2497
• a: 5.9398 ± 0.0006 Å
• b: 7.4137 ± 0.0007 Å
• c: 15.897 ± 0.002 Å
• α: 77.846 ± 0.009°
• β: 81.613 ± 0.007°
• γ: 68.185 ± 0.009°
• Cell volume: 633.57 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes