Information card for entry 2211983

Structure parameters

• Common name: schisantherin A sesquihydrate
• Chemical name: 5,6-Dihydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8- tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate sesquihydrate
• Formula: C30 H35 O10.5
• Calculated formula: C30 H35 O10.5
• SMILES: O(c1c2OCOc2cc2c1c1c([C@H](OC(=O)c3ccccc3)[C@@](O)([C@H](C2)C)C)cc(OC)c(OC)c1OC)C.O.O
• Title of publication: 5,6-Dihydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-<i>f</i>][1,3]benzodioxol-5-yl benzoate sesquihydrate
• Authors of publication: Ying Xiong; Wen-Yuan Gao; Ke-Zhong Deng; Hai-Xia Chen; Shu-Jun Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o333 - o334
• a: 12.818 ± 0.003 Å
• b: 27.883 ± 0.007 Å
• c: 7.921 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2831 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes