Information card for entry 2022467

Structure parameters

• Common name: Methyl β-<i>D</i>-galactopyranosyl-(1\ρightarrow4)-β-<i>D</i>-glucopyranoside monohydrate
• Chemical name: Methyl β-lactoside monohydrate
• Formula: C13 H26 O12
• Calculated formula: C13 H26 O12
• SMILES: O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@H]1O)CO)C.O
• Title of publication: Methyl β-lactoside [methyl β-<small>D</small>-galactopyranosyl-(1\ρightarrow 4)-β-<small>D</small>-glucopyranoside] monohydrate: a solvomorphism study
• Authors of publication: Lin, Jieye; Oliver, Allen G.; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• Pages of publication: 668 - 674
• a: 4.625 ± 0.0001 Å
• b: 24.0147 ± 0.0007 Å
• c: 7.6617 ± 0.0002 Å
• α: 90°
• β: 105.595 ± 0.001°
• γ: 90°
• Cell volume: 819.64 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes