Information card for entry 2017875

Structure parameters

• Chemical name: Methyl β-D-galactopyranosyl-(1\ρightarrow4)-β-D-allopyranoside tetrahydrate
• Formula: C13 H32 O15
• Calculated formula: C13 H32 O15
• SMILES: O([C@@H]1O[C@@H]([C@H]([C@@H](O)[C@H]1O)O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)CO)C.O.O.O.O
• Title of publication: Methyl β-<small>D</small>-galactopyranosyl-(1\ρightarrow 4)-β-<small>D</small>-allopyranoside tetrahydrate
• Authors of publication: Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o484 - o487
• a: 4.7071 ± 0.0005 Å
• b: 20.125 ± 0.002 Å
• c: 20.903 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1980.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes