Information card for entry 1555617

Structure parameters

• Common name: pegaharmine A
• Formula: C26 H30 N4 O5
• Calculated formula: C26 H30 N4 O5
• SMILES: [C@]12(N(CCc3c4c([nH]c13)cc(OC)cc4)C(=O)C[C@H]2n1c(=O)c2c(cccc2)nc1)C.OC.OC
• Title of publication: A Series of β-Carboline Alkaloids from the Seeds of Peganum harmala Show G-Quadruplex Interactions.
• Authors of publication: Wang, Kai-Bo; Li, Da-Hong; Hu, Ping; Wang, Wen-Jing; Lin, Clement; Wang, Jian; Lin, Bin; Bai, Jiao; Pei, Yue-Hu; Jing, Yong-Kui; Li, Zhan-Lin; Yang, Danzhou; Hua, Hui-Ming
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3398 - 3401
• a: 9.7084 ± 0.0003 Å
• b: 15.1043 ± 0.0009 Å
• c: 16.6406 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2440.2 ± 0.2 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101 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: 0.0436
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No