Information card for entry 2017184

Structure parameters

• Chemical name: 2-Methoxy-3-methyl-6-oxo-4-(2,3,4-tri-<i>O</i>-acetyl-β-D-xylopyranosylamino)- 1,6-dihydropyrimidine-5-carbaldehyde 0.065-hydrate
• Formula: C18 H23.13 N3 O10.065
• Calculated formula: C18 H23.13 N3 O10.065
• SMILES: O=Cc1c(N[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)nc(n(c1=O)C)OC.O
• Title of publication: 2-Methoxy-3-methyl-6-oxo-4-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosylamino)-1,6-dihydropyrimidine-5-carbaldehyde 0.065-hydrate and 2-methylsulfanyl-6-oxo-4-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosylamino)-1,6-dihydropyrimidine-5-carbaldehyde: hydrogen-bonded structures in one or three dimensions
• Authors of publication: Cobo, Justo; Nogueras, Manuel; de la Torre, José M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o321 - o325
• a: 14.3816 ± 0.0002 Å
• b: 14.7626 ± 0.0002 Å
• c: 20.1025 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4267.96 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes