Information card for entry 2229104

Structure parameters

• Chemical name: Methyl 2-[2-(benzyloxycarbonylamino)propan-2-yl]-5-hydroxy-6-methoxypyrimidine-4-carboxylate
• Formula: C18 H21 N3 O6
• Calculated formula: C18 H21 N3 O6
• SMILES: O(Cc1ccccc1)C(=O)NC(c1nc(OC)c(O)c(n1)C(=O)OC)(C)C
• Title of publication: Methyl 2-[2-(benzyloxycarbonylamino)propan-2-yl]-5-hydroxy-6-methoxypyrimidine-4-carboxylate
• Authors of publication: Fun, Hoong-Kun; Sumangala, V.; Prasad, D. Jagadeesh; Poojary, Boja; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o274
• a: 16.5226 ± 0.0002 Å
• b: 8.5717 ± 0.0001 Å
• c: 13.0944 ± 0.0002 Å
• α: 90°
• β: 97.236 ± 0.001°
• γ: 90°
• Cell volume: 1839.75 ± 0.04 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.0687
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes