Information card for entry 1518387

Structure parameters

• Common name: criofolinine
• Formula: C21 H22 N2 O6
• Calculated formula: C21 H22 N2 O6
• SMILES: c12C(=O)[C@]3([C@@H]4[C@H]([C@@H](CC[C@H]4C(=O)N3CCc1c1ccccc1[nH]2)O)C(=O)OC)O
• 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: 10.7249 ± 0.0005 Å
• b: 12.1181 ± 0.0006 Å
• c: 29.204 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3795.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No