Information card for entry 4035115

Structure parameters

• Formula: C62 H79 Cl3 N6 O5
• Calculated formula: C62 H79 Cl3 N6 O5
• SMILES: n1(c2c(CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@H]2C4)c2ccc(cc12)[C@@H]1c2[nH]c3c(c2C[C@@H]2N(C[C@H]([C@H](C1)[C@@H]2C(=O)OC)CC)C)cccc3)[C@@H]1c2[nH]c3c(c2C[C@@H]2N(C[C@H]([C@H](C1)[C@@H]2C(=O)OC)CC)C)cccc3.ClC(Cl)Cl.O
• 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: 11.96003 ± 0.00019 Å
• b: 17.9032 ± 0.0002 Å
• c: 28.5501 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6113.23 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0747
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No