Information card for entry 2236076

Structure parameters

• Chemical name: Methyl 2-[2-(benzyloxycarbonylamino)propan-2-yl]-5-hydroxy-1-methyl-6-oxo-1,6- dihydropyrimidine-4-carboxylate
• Formula: C18 H21 N3 O6
• Calculated formula: C18 H21 N3 O6
• SMILES: n1c(n(c(=O)c(O)c1C(=O)OC)C)C(NC(=O)OCc1ccccc1)(C)C
• Title of publication: Methyl 2-[2-(benzyloxycarbonylamino)propan-2-yl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate
• Authors of publication: Shang, Zhenhua; Tao, Xiao; Ha, Jing; Yu, Fuda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3175
• a: 10.54 ± 0.002 Å
• b: 12.927 ± 0.003 Å
• c: 13.751 ± 0.003 Å
• α: 90°
• β: 109.74 ± 0.03°
• γ: 90°
• Cell volume: 1763.5 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes