Information card for entry 2230346

Structure parameters

• Chemical name: Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)- 5-hydroxy-6-methoxypyrimidine-4-carboxylate
• Formula: C18 H21 N3 O6
• Calculated formula: C18 H21 N3 O6
• SMILES: n1c(nc(OC)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-methoxypyrimidine-4-carboxylate
• Authors of publication: Shang, Zhenhua; Qi, Shan; Tao, Xiao; Zhang, Guangbo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1335
• a: 8.5313 ± 0.0017 Å
• b: 6.5413 ± 0.0013 Å
• c: 16.167 ± 0.003 Å
• α: 90°
• β: 97.37 ± 0.03°
• γ: 90°
• Cell volume: 894.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes