Information card for entry 2230522

Structure parameters

• Chemical name: Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy- 6-oxo-1,6-dihydropyrimidine-4-carboxylate
• Formula: C17 H19 N3 O6
• Calculated formula: C17 H19 N3 O6
• SMILES: n1c([nH]c(=O)c(O)c1C(=O)OC)C(NC(=O)OCc1ccccc1)(C)C
• Title of publication: Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylate
• Authors of publication: Shang, Zhenhua; Ha, Jing; Yu, Yifeng; Zhao, Xiaodan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1336
• a: 12.122 ± 0.002 Å
• b: 16.3 ± 0.003 Å
• c: 9.1766 ± 0.0018 Å
• α: 90°
• β: 106.29 ± 0.03°
• γ: 90°
• Cell volume: 1740.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes