Information card for entry 4027537

Structure parameters

• Formula: C23 H28 O8
• Calculated formula: C23 H28 O8
• SMILES: O1[C@@H](OC)[C@H]([C@@H]([C@@H]1c1c(c(OC)c2OCOc2c1)c1cc(OC)c(O)c(OC)c1)C)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: 6.9969 ± 0.0017 Å
• b: 11.484 ± 0.003 Å
• c: 27.382 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2200.2 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No