Information card for entry 2017451

Structure parameters

• Common name: Methyl β-allolactoside monohydrate
• Chemical name: Methyl β-allolactoside monohydrate
• Formula: C13 H26 O12
• Calculated formula: C13 H26 O12
• SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C.O
• Title of publication: Methyl β-allolactoside [methyl β-<small>D</small>-galactopyranosyl-(1\ρightarrow 6)-β-<small>D</small>-glucopyranoside] monohydrate
• Authors of publication: Klepach, Thomas E.; Reed, Meredith; Noll, Bruce C.; Oliver, Allen G.; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o601 - o606
• a: 7.528 ± 0.002 Å
• b: 8.744 ± 0.004 Å
• c: 12.695 ± 0.011 Å
• α: 90°
• β: 100.15 ± 0.04°
• γ: 90°
• Cell volume: 822.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes