Information card for entry 4027535

Structure parameters

• Formula: C30 H37 N O9
• Calculated formula: C30 H37 N O9
• SMILES: N1=COC2(CCC(O[C@H]3O[C@@H](c4cc5OCOc5c(OC)c4c4cc(OC)c(O)c(OC)c4)[C@@H]([C@@H]3C)C)CC2)C1
• 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: 10.3937 ± 0.0013 Å
• b: 10.5073 ± 0.0013 Å
• c: 25.914 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2830.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 all reflections: 0.1954
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No