Information card for entry 2211470

Structure parameters

• Common name: Syringin monohydrate
• Chemical name: 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl-β-D-glucopyranoside monohydrate
• Formula: C17 H26 O10
• Calculated formula: C17 H26 O10
• SMILES: OC\C=C\c1cc(OC)c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)c(OC)c1.O
• Title of publication: Syringin monohydrate
• Authors of publication: Yin, Ren-Jie; Wang, Xiao-Bing; Kong, Ling-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5728 - o5730
• a: 4.855 ± 0.002 Å
• b: 19.519 ± 0.003 Å
• c: 20.084 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1903.3 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes