Information card for entry 1547128

Structure parameters

• Formula: C17 H24 N O6.5
• Calculated formula: C17 H24 N O6.5
• SMILES: O([C@@H]1[C@@H](O)[C@@H]2[C@@H]3N(=O)(Cc4cc(OC)c(O)cc24)CCC3=C1)C.O.O
• Title of publication: Acetylcholinesterase Inhibitory Alkaloids from the Whole Plants of Zephyranthes carinata.
• Authors of publication: Zhan, Guanqun; Zhou, Junfei; Liu, Junjun; Huang, Jinfeng; Zhang, Hanqi; Liu, Rong; Yao, Guangmin
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 2462 - 2471
• a: 25.998 ± 0.002 Å
• b: 12.1491 ± 0.0011 Å
• c: 11.3547 ± 0.0011 Å
• α: 90°
• β: 103.78 ± 0.005°
• γ: 90°
• Cell volume: 3483.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No