Information card for entry 2231648

Structure parameters

• Chemical name: 2-Phenylethyl 1-thio-β-D-galactopyranoside monohydrate
• Formula: C14 H21 O5.5 S
• Calculated formula: C14 H21 O5.5 S
• SMILES: S([C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)CCc1ccccc1.O
• Title of publication: 2-Phenylethyl 1-thio-β-<small>D</small>-galactopyranoside hemihydrate
• Authors of publication: Brito, Iván; Szilágyi, László; Kumar, Ambati Ashok; Albanez, Joselyn; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2308 - o2309
• a: 4.8358 ± 0.0004 Å
• b: 14.8218 ± 0.0016 Å
• c: 41.39 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2966.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1395
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.677
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes