Information card for entry 4027536

Structure parameters

• Formula: C24 H32 O8
• Calculated formula: C24 H32 O8
• SMILES: O(c1c(OC)c(OC)c(c(c1)[C@@H]1O[C@H](OC)[C@H]([C@H]1C)C)c1cc(c(O)c(OC)c1)OC)C
• 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: 10.8975 ± 0.0004 Å
• b: 18.7065 ± 0.0008 Å
• c: 11.7408 ± 0.0005 Å
• α: 90°
• β: 92.968 ± 0.003°
• γ: 90°
• Cell volume: 2390.2 ± 0.17 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: 0.096
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No