Information card for entry 1544318

Structure parameters

• Common name: Cononuridine methyl iodide
• Formula: C20 H23 I N2 O2
• Calculated formula: C20 H23 I N2 O2
• SMILES: [I-].[nH]1c2[C@@H]3C[C@@H]4C[N+]5(O[C@]([C@@H]3[C@H]5Cc2c2c1cccc2)(C4)C(=O)C)C
• 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: 7.6879 ± 0.0008 Å
• b: 13.0251 ± 0.0014 Å
• c: 18.905 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893.1 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No