Information card for entry 1548649

Structure parameters

• Formula: C45 H58 N4 O7
• Calculated formula: C45 H58 N4 O7
• SMILES: O(C)C(=O)[C@@]1([C@H]2N(C)C/C(=C/C)[C@@H]1C[C@@H](c1[nH]c3c(c1C2)cccc3)c1c2[nH]c3[C@]4([C@H]5N(CCc3c2ccc1OC)C[C@@H](C4)C[C@@H]5CC)C(=O)OC)CO.OC
• 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: 11.9273 ± 0.0002 Å
• b: 15.9773 ± 0.0003 Å
• c: 20.8434 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3972.04 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No