Information card for entry 1559418

Structure parameters

• Formula: C43 H54 Cl2 N4 O6
• Calculated formula: C43 H50 Cl2 N4 O6
• SMILES: ClCCl.O(C(=O)C1=C2Nc3ccccc3[C@]32CCN2C[C@]4(C[C@H]5[C@@H]6N(C4)c4c(cccc4)[C@@]46[C@H]6N(C[C@H]7O[C@H]7[C@@]6(CC)C5)CC4)[C@@H]4OCC[C@@]4([C@@H]32)C1)C.O.O
• Title of publication: Tabernaesines A-I, Cytotoxic Aspidosperma-Aspidosperma-Type Bisindole Alkaloids from <i>Tabernaemontana pachysiphon</i>.
• Authors of publication: Yi, Wen-Fang; Ding, Xiao; Chen, Yuan-Zhi; Adelakun, Tiwalade A.; Zhang, Yu; Hao, Xiao-Jiang
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 11.275 ± 0.0003 Å
• b: 14.6945 ± 0.0005 Å
• c: 24.4728 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4054.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0975
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No