Information card for entry 2233906

Structure parameters

• Chemical name: 1,2-Bis[(3,6,9-trimethyl-3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10,12,12a- dodecahydropyrano[4,3-<i>j</i>][1,2]benzodioxepin-4-yl)oxy]ethane
• Formula: C32 H50 O10
• Calculated formula: C32 H50 O10
• SMILES: C[C@@H]1[C@H](OCCO[C@@H]2O[C@H]3O[C@]4(C)CC[C@H]5[C@@]3([C@@H]([C@@H]2C)CC[C@@H]5C)OO4)O[C@@H]2[C@]34[C@@H]1CC[C@@H]([C@H]4CC[C@@](O2)(OO3)C)C
• Title of publication: 1,2-Bis[(3,6,9-trimethyl-3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10,12,12a-dodecahydropyrano[4,3-<i>j</i>][1,2]benzodioxepin-4-yl)oxy]ethane
• Authors of publication: Jia, Liwei; Yue, Zhengyu; Lv, Dongying; Gao, Po
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o661
• a: 18.033 ± 0.004 Å
• b: 9.3127 ± 0.0019 Å
• c: 11.061 ± 0.002 Å
• α: 90°
• β: 123.58 ± 0.03°
• γ: 90°
• Cell volume: 1547.5 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes