Information card for entry 1529298

Structure parameters

• Formula: C40 H44 N4 O6
• Calculated formula: C40 H44 N4 O6
• SMILES: O=C1N2[C@H]3C[C@@]1([C@@H]1OC[C@H]3[C@@H](C1)/C(=C/C)C2)c1ccc(OC)cc1N=Nc1c([C@]23C(=O)N4[C@@H](C3)[C@@H]3[C@@H](C[C@H]2OC3)/C(=C/C)C4)ccc(OC)c1
• Title of publication: Geleganidines A-C, Unusual Monoterpenoid Indole Alkaloids from Gelsemium elegans.
• Authors of publication: Zhang, Wei; Huang, Xiao-Jun; Zhang, Sheng-Yuan; Zhang, Dong-Mei; Jiang, Ren-Wang; Hu, Jian-Yang; Zhang, Xiao-Qi; Wang, Lei; Ye, Wen-Cai
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 8
• Pages of publication: 2036 - 2044
• a: 9.9993 ± 0.0002 Å
• b: 12.9855 ± 0.0002 Å
• c: 13.4171 ± 0.0002 Å
• α: 90°
• β: 110.184 ± 0.002°
• γ: 90°
• Cell volume: 1635.17 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No