Information card for entry 2243183

Structure parameters

• Chemical name: 4,6-Dimethyl-2-[(2,3,4,6-tetra-<i>O</i>-acetyl-β-<i>D</i>-galactopyranosyl)sulfanyl]pyrimidine
• Formula: C20 H26 N2 O9 S
• Calculated formula: C20 H26 N2 O9 S
• SMILES: S(c1nc(cc(n1)C)C)[C@H]1[C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: Crystal structure of 4,6-dimethyl-2-[(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl)sulfanyl]pyrimidine
• Authors of publication: Abu-Zaied, Mamdouh A.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1820 - 1823
• a: 11.4868 ± 0.0002 Å
• b: 8.6444 ± 0.0002 Å
• c: 11.5561 ± 0.0002 Å
• α: 90°
• β: 91.3762 ± 0.0016°
• γ: 90°
• Cell volume: 1147.15 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes