Information card for entry 2218660

Structure parameters

• Chemical name: 3,4-<i>O</i>-(2,3-Dimethoxybutane-2,3-diyl)-<i>S</i>-(4-methylphenyl)-1- thia-α-D-mannopyranoside
• Formula: C19 H28 O7 S
• Calculated formula: C19 H28 O7 S
• SMILES: S([C@H]1O[C@@H]([C@H]2O[C@](OC)([C@](O[C@@H]2[C@@H]1O)(OC)C)C)CO)c1ccc(cc1)C
• Title of publication: 3,4-<i>O</i>-(2,3-Dimethoxybutane-2,3-diyl)-<i>S</i>-(4-methylphenyl)-1-thia-α-<small>D</small>-mannopyranoside
• Authors of publication: Xu, Fei-Fei; Han, Dong; Wang, Lin-Na; Meng, Xiang-Bao; Li, Zhong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1367
• a: 9.8272 ± 0.0006 Å
• b: 10.3152 ± 0.0006 Å
• c: 10.2585 ± 0.0006 Å
• α: 90°
• β: 100.452 ± 0.003°
• γ: 90°
• Cell volume: 1022.64 ± 0.11 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: 0.0415
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes