Information card for entry 2230585

Structure parameters

• Chemical name: Methyl 4-[(pyrimidin-2-yl)carbamoyl]benzoate
• Formula: C13 H11 N3 O3
• Calculated formula: C13 H11 N3 O3
• SMILES: c1(ncccn1)NC(=O)c1ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-[(pyrimidin-2-yl)carbamoyl]benzoate
• Authors of publication: Lu, Chun-Hsiang; Wu, Chia-Jun; Yeh, Chun-Wei; Hu, Hui-Ling; Chen, Jhy-Der
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1858
• a: 5.7387 ± 0.0007 Å
• b: 7.9037 ± 0.001 Å
• c: 13.6496 ± 0.0019 Å
• α: 80.793 ± 0.012°
• β: 79.997 ± 0.011°
• γ: 77.426 ± 0.01°
• Cell volume: 590.24 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes