Information card for entry 1520112

Structure parameters

• Formula: C22 H32 N2 O4
• Calculated formula: C22 H32 N2 O4
• SMILES: O=C([O-])[C@@H]1c2[nH]c3c(c2CC[N+]2(CC[C@H]1C(=C\C)/C2)C)cccc3.OCC.O
• Title of publication: Ervatamines A-I, Anti-inflammatory Monoterpenoid Indole Alkaloids with Diverse Skeletons from Ervatamia hainanensis.
• Authors of publication: Zhang, Dong-Bo; Yu, Dao-Geng; Sun, Meng; Zhu, Xu-Xin; Yao, Xiao-Jun; Zhou, Shuang-Yan; Chen, Jian-Jun; Gao, Kun
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 6
• Pages of publication: 1253 - 1261
• a: 6.33312 ± 0.00018 Å
• b: 12.6666 ± 0.0003 Å
• c: 25.6966 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2061.36 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0595
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No