Information card for entry 2208126

Structure parameters

• Common name: benzoic acid β-D-Glucopyranoside
• Chemical name: (2S,3S,4R,5R)-3,4,5-Trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl benzoate
• Formula: C13 H16 O7
• Calculated formula: C13 H16 O7
• SMILES: OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O
• Title of publication: (2<i>S</i>*,3<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-3,4,5-Trihydroxy-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl benzoate
• Authors of publication: He, Xiang-Jiu; Lobkovsky, Emil; Liu, Rui-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o471 - o472
• a: 5.8022 ± 0.0002 Å
• b: 7.6865 ± 0.0003 Å
• c: 28.3221 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.13 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes