Information card for entry 1508560

Structure parameters

• Formula: C18 H22 Cl N O5
• Calculated formula: C18 H22 Cl N O5
• SMILES: C1=C[C@H](C[C@H]2[C@@]31[C@H](C[N+]2([C@H](c1cc2c(cc31)OCO2)O)C)O)OC.[Cl-]
• Title of publication: Cytotoxic alkaloids from the whole plants of zephyranthes Candida.
• Authors of publication: Luo, Zengwei; Wang, Fuqian; Zhang, Jinwen; Li, Xingyao; Zhang, Mengke; Hao, Xincai; Xue, Yongbo; Li, Yan; Horgen, F. David; Yao, Guangmin; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 2113 - 2120
• a: 10.0493 ± 0.0012 Å
• b: 10.0493 ± 0.0012 Å
• c: 17.167 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1733.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No