Information card for entry 4027538

Structure parameters

• Formula: C22 H24 O7
• Calculated formula: C22 H24 O7
• SMILES: O1COc2c1cc1c(c2OC)C2([C@H]3O[C@@H]1[C@H]([C@@H]3C)C)C=C(OC)C(=O)C(=C2)OC
• Title of publication: Gymnothelignans A-O: Conformation and Absolute Configuration Analyses of Lignans Bearing Tetrahydrofuran from Gymnotheca chinensis
• Authors of publication: Dahai He; Lisheng Ding; Hongxi Xu; Xinxiang Lei; Hongping Xiao; Yan Zhou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8435 - 8443
• a: 10.068 ± 0.003 Å
• b: 9.308 ± 0.002 Å
• c: 11.584 ± 0.003 Å
• α: 90°
• β: 108.829 ± 0.01°
• γ: 90°
• Cell volume: 1027.5 ± 0.5 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: 0.1246
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No