Information card for entry 2205734

Structure parameters

• Formula: C22 H23 F O6
• Calculated formula: C22 H23 F O6
• SMILES: FC[C@H]1[C@H]2[C@@H](c3c([C@@H]1OC2)cc1OCOc1c3)c1cc(OC)c(OC)c(OC)c1
• Title of publication: (5α,8α,9β,11<i>S</i>)-5,7,8,9-Tetrahydro-11-(fluoromethyl)-9-(3,4,5-trimethoxyphenyl)-5,8-methano-1,3-dioxolo[4,5-<i>h</i>][2]benzoxepin
• Authors of publication: Jian-Hua Zhong; Shan-Zhong Jian; Xue-Ying He; Yan-Guang Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1280 - o1282
• a: 7.2253 ± 0.0001 Å
• b: 8.1217 ± 0.0001 Å
• c: 32.7768 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1923.4 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes