Information card for entry 2233673

Structure parameters

• Common name: 2,3,4,6-Tetra-<i>O</i>-acetyl-β-D-galactopyranosyl butyrate
• Chemical name: (2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-3,4,5-triacetoxy- 6-(acetoxymethyl)oxinan-2-yl butyrate
• Formula: C18 H26 O11
• Calculated formula: C18 H26 O11
• SMILES: O1[C@@H](OC(=O)CCC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1COC(=O)C
• Title of publication: 2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl butyrate
• Authors of publication: Cui, Yan-Li; Xu, Ming-Han; Mao, Jian-Wei; Yu, Yong-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o320
• a: 9.2079 ± 0.0009 Å
• b: 8.5034 ± 0.0005 Å
• c: 14.3199 ± 0.0012 Å
• α: 90°
• β: 100.804 ± 0.009°
• γ: 90°
• Cell volume: 1101.35 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes