Information card for entry 2219129

Structure parameters

• Chemical name: Methyl 3-O-α-D-mannopyranosyl β-D-glucopyranoside tetrahydrate
• Formula: C13 H32 O15
• Calculated formula: C13 H32 O15
• SMILES: [C@H]1([C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O[C@@H]1[C@H]([C@H](OC)O[C@@H]([C@H]1O)CO)O.O.O.O.O
• Title of publication: Methyl 3-<i>O</i>-α-<small>D</small>-mannopyranosyl β-<small>D</small>-glucopyranoside tetrahydrate
• Authors of publication: Eriksson, Lars; Widmalm, Göran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1639 - o1640
• a: 18.275 ± 0.003 Å
• b: 7.7293 ± 0.0012 Å
• c: 13.91 ± 0.003 Å
• α: 90°
• β: 97.87 ± 0.02°
• γ: 90°
• Cell volume: 1946.3 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes