Information card for entry 2231097

Structure parameters

• Chemical name: Methyl 4-[(5-chloropyrimidin-2-yl)carbamoyl]benzoate
• Formula: C13 H10 Cl N3 O3
• Calculated formula: C13 H10 Cl N3 O3
• SMILES: Clc1cnc(nc1)NC(=O)c1ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-[(5-chloropyrimidin-2-yl)carbamoyl]benzoate
• Authors of publication: Lu, Chun-Hsiang; Wu, Chia-Jun; Yeh, Chun-Wei; Chen, Jhy-Der
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1872
• a: 5.9068 ± 0.0008 Å
• b: 7.3378 ± 0.0009 Å
• c: 15.816 ± 0.004 Å
• α: 78.259 ± 0.014°
• β: 82.03 ± 0.013°
• γ: 67.986 ± 0.01°
• Cell volume: 620.8 ± 0.2 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: 0.0492
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes