Information card for entry 1544317

Structure parameters

• Common name: vernavosine methyl iodide
• Formula: C22 H29 I N2 O5
• Calculated formula: C22 H29 I N2 O5
• SMILES: [C@@]12(CC[N+]3([C@@H](C[C@@H]4[C@H]([C@@H](CC[C@H]4C3)O)C(=O)OC)N2c2c(C1=O)cccc2)C)O.[I-]
• Title of publication: A Hexacyclic, Iboga-Derived Monoterpenoid Indole with a Contracted Tetrahydroazepine C-Ring and Incorporation of an Isoxazolidine Moiety, a Seco-Corynanthean, an Aspidosperma-Aspidosperma Bisindole with Anticancer Properties, and the Absolute Configuration of the Pyridopyrimidine Indole Alkaloid, Vernavosine.
• Authors of publication: Nge, Choy-Eng; Sim, Kae-Shin; Lim, Siew-Huah; Thomas, Noel F.; Low, Yun-Yee; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 2709 - 2717
• a: 8.4155 ± 0.0005 Å
• b: 10.1342 ± 0.0006 Å
• c: 25.9099 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2209.7 ± 0.2 ų
• Cell temperature: 100.2 ± 0.8 K
• Ambient diffraction temperature: 100.2 ± 0.8 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: 0.0434
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No