Information card for entry 2210841

Structure parameters

• Chemical name: Phillyrin sesquihydrate
• Formula: C27 H37 O12.5
• Calculated formula: C27 H37 O12.5
• SMILES: O1[C@H]([C@H]2CO[C@@H]([C@H]2C1)c1cc(OC)c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc1)c1cc(OC)c(OC)cc1.O.O
• Title of publication: Phillyrin sesquihydrate
• Authors of publication: Ren-Jie Yin; Xiao-Bing Wang; Ling-Yi Kong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4606 - o4608
• a: 11.745 ± 0.003 Å
• b: 10.343 ± 0.002 Å
• c: 22.722 ± 0.005 Å
• α: 90°
• β: 102.838 ± 0.004°
• γ: 90°
• Cell volume: 2691.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.122
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes