Information card for entry 1517897

Structure parameters

• Common name: Alstonoxine E
• Formula: C19 H25 Cl3 N2 O3
• Calculated formula: C19 H25 Cl3 N2 O3
• SMILES: C1(=O)[C@]2([C@@H]3C[C@H]([C@H]([C@H](C2)N3)CO)C[C@H](C)O)c2ccccc2N1.C(Cl)(Cl)Cl
• Title of publication: Oxidized Derivatives of Macroline, Sarpagine, and Pleiocarpamine Alkaloids from Alstonia angustifolia.
• Authors of publication: Tan, Shin-Jowl; Lim, Jun-Lee; Low, Yun-Yee; Sim, Kae-Shin; Lim, Siew-Huah; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 9
• Pages of publication: 2068 - 2080
• a: 9.7811 ± 0.0007 Å
• b: 12.2584 ± 0.0008 Å
• c: 17.0772 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2047.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0672
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No