Information card for entry 1519686

Structure parameters

• Formula: C43 H59 Cl3 N4 O7
• Calculated formula: C43 H59 Cl3 N4 O7
• SMILES: C(Cl)(Cl)Cl.c12[C@H](C[C@@H]3[C@]([C@H](Cc1c1ccccc1[nH]2)N(C/C3=C/C)C)(CO)C(=O)OC)c1c(cc2c3c([C@@H]4C[C@@H]5CN(CC3)[C@H]4[C@H](C5)CC)[nH]c2c1)OC.O.O.O
• Title of publication: Ibogan, tacaman, and cytotoxic bisindole alkaloids from tabernaemontana. Cononusine, an iboga alkaloid with unusual incorporation of a pyrrolidone moiety.
• Authors of publication: Lim, Kuan-Hon; Raja, Vijay J.; Bradshaw, Tracey D.; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 5
• Pages of publication: 1129 - 1138
• a: 25.987 ± 0.003 Å
• b: 25.987 ± 0.003 Å
• c: 12.7789 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7473.7 ± 1.4 ų
• Cell temperature: 100.1 ± 0.5 K
• Ambient diffraction temperature: 100.1 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1952
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.2847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No