Information card for entry 4035116

Structure parameters

• Formula: C62 H78 N6 O5
• Calculated formula: C62 H78 N6 O5
• SMILES: O=C(OC)[C@@H]1[C@H]2N(C[C@H]([C@@H]1C[C@H](n1c3cc(c(OC)cc3c3c1[C@H]1[C@H]4N(CC3)C[C@H](C[C@@H]4CC)C1)[C@@H]1c3[nH]c4c(c3C[C@@H]3N(C[C@H]([C@@H]([C@@H]3C(=O)OC)C1)CC)C)cccc4)c1[nH]c3c(c1C2)cccc3)CC)C
• Title of publication: Ervadivamines A and B, Two Unusual Trimeric Monoterpenoid Indole Alkaloids from Ervatamia divaricata.
• Authors of publication: Liu, Zhi-Wen; Zhang, Jian; Li, Song-Tao; Liu, Ming-Qun; Huang, Xiao-Jun; Ao, Yun-Lin; Fan, Chun-Lin; Zhang, Dong-Mei; Zhang, Qing-Wen; Ye, Wen-Cai; Zhang, Xiao-Qi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10613 - 10618
• a: 12.6557 ± 0.0002 Å
• b: 17.4453 ± 0.0003 Å
• c: 29.2029 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6447.49 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0461
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No