Information card for entry 1548650

Structure parameters

• Formula: C47 H56 N4 O8
• Calculated formula: C47 H56 N4 O8
• SMILES: O(C(=O)[C@@]12[C@H]3C[C@H](c4c5c(c6CCN7[C@@H]8[C@](c6[nH]5)(C[C@H]([C@H]7CC(=O)C)C[C@@H]8CC)C(=O)OC)ccc4OC)c4c(C[C@@H]1N([C@@H](OC2)[C@]13O[C@H]1C)C)c1c(cccc1)[nH]4)C
• Title of publication: Taburnaemines A‒I, Cytotoxic Vobasinyl-Iboga-Type Bisindole Alkaloids from Tabernaemontana corymbosa
• Authors of publication: Zhang, Yu; Yuan, Yu-Xi; Goto, Masuo; Guo, Ling-Li; Li, Xiao-Nian; Morris-Natschke, Susan L.; Lee, Kuo-Hsiung; Hao, Xiao-Jiang
• Journal of publication: Journal of Natural Products
• Year of publication: 2018
• a: 9.4439 ± 0.0002 Å
• b: 18.2011 ± 0.0003 Å
• c: 24.5795 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4224.95 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No