Information card for entry 1518386

Structure parameters

• Common name: vernavosine
• Formula: C24 H33 I N2 O5
• Calculated formula: C24 H33 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)OCC.[I-]
• Title of publication: Criofolinine and vernavosine, new pentacyclic indole alkaloids incorporating pyrroloazepine and pyridopyrimidine moieties derived from a common yohimbine precursor.
• Authors of publication: Nge, Choy-Eng; Gan, Chew-Yan; Lim, Kuan-Hon; Ting, Kang-Nee; Low, Yun-Yee; Kam, Toh-Seok
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6330 - 6333
• a: 10.4239 ± 0.0002 Å
• b: 8.4186 ± 0.0002 Å
• c: 14.8476 ± 0.0003 Å
• α: 90°
• β: 102.195 ± 0.002°
• γ: 90°
• Cell volume: 1273.54 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No