Information card for entry 2008994

Structure parameters

• Common name: Methyl β-lactoside
• Chemical name: Methyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside
• Formula: C14 H28 O12
• Calculated formula: C14 H28 O12
• SMILES: [C@H]1(OC)[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O2)CO)[C@H](O1)CO.OC
• Title of publication: Methyl β-lactoside (methyl 4-<i>O</i>-β-<small>D</small>-galactopyranosyl-β-<small>D</small>-glucopyranoside) methanol solvate
• Authors of publication: Stenutz, Roland; Shang, Maoyu; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1719 - 1721
• a: 4.659 ± 0.001 Å
• b: 25.117 ± 0.002 Å
• c: 7.758 ± 0.001 Å
• α: 90°
• β: 105.51 ± 0.01°
• γ: 90°
• Cell volume: 874.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.0781
• Goodness-of-fit parameter for all reflections: 1.124
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes