Information card for entry 7228095

Structure parameters

• Chemical name: Lirofolines A
• Formula: C20 H24 N2 O2
• Calculated formula: C20 H24 N2 O2
• SMILES: O(c1cc2c(c3n(CN4C[C@@H]5C[C@H](CC)[C@H]4[C@H]3C5)c2cc1)C=O)C
• Title of publication: Ervaoffines E‒G, three iboga-type alkaloids featuring ring C cleavage and rearrangement from Ervatamia officinalis
• Authors of publication: Liu, Zhi-Wen; Tang, Ben-Qin; Zhang, Qing-Hua; Wang, Wen-Jing; Huang, Xiao-Jun; Zhang, Jian; Shi, Lei; Zhang, Xiao-Qi; Ye, Wen-Cai
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 35
• Pages of publication: 21883
• a: 8.7507 ± 0.0001 Å
• b: 14.3787 ± 0.0002 Å
• c: 27.3576 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3442.23 ± 0.08 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0309
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No