Information card for entry 2021671

Structure parameters

• Common name: αβ-<i>D</i>-Lactose
• Chemical name: αβ-<i>D</i>-Lactose
• Formula: C12 H22 O11
• Calculated formula: C12 H22 O11
• SMILES: O([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO.O1[C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1CO
• Title of publication: A new crystalline form of αβ-<small>D</small>-lactose prepared by oven drying a concentrated aqueous solution of <small>D</small>-lactose
• Authors of publication: Nicholls, Daniel; Elleman, Carole; Shankland, Norman; Shankland, Kenneth
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 5.0044 ± 0.0003 Å
• b: 38.6364 ± 0.0014 Å
• c: 7.6007 ± 0.0004 Å
• α: 90°
• β: 106.2 ± 0.005°
• γ: 90°
• Cell volume: 1411.26 ± 0.13 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0576
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes