Information card for entry 1544484

Structure parameters

• Common name: Conofolidine
• Formula: C45 H54 N4 O11
• Calculated formula: C45 H54 N4 O11
• SMILES: C12=C(C[C@]34[C@H]5[C@]2(c2cc6c(O[C@H]7[C@@H]6N6[C@@H]8[C@]9(c%10cc(O)c(OC)c(c%10NC9=C(C[C@@]8([C@@H]7O)CC)C(=O)OC)OC)CC6)cc2N1)CCN5CC[C@@H]4OCC3)C(=O)OC.OC
• 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: 16.2628 ± 0.0003 Å
• b: 16.2628 ± 0.0003 Å
• c: 35.9975 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9520.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2285
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.416
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No