Information card for entry 1517204

Structure parameters

• Formula: C29 H30 N4 O3
• Calculated formula: C29 H30 N4 O3
• SMILES: O(c1ccc2c3CCN4[C@@]5(c3[nH]c2c1)C(=O)N1[C@@]4(CC5(C)C)c2c(CC1)c1ccc(OC)cc1[nH]2)C.O(c1ccc2c3CCN4[C@]5(c3[nH]c2c1)C(=O)N1[C@]4(CC5(C)C)c2c(CC1)c1ccc(OC)cc1[nH]2)C
• Title of publication: Peganumine A, a β-Carboline Dimer with a New Octacyclic Scaffold from Peganum harmala.
• Authors of publication: Wang, Kai-Bo; Di, Ying-Tong; Bao, Yu; Yuan, Chun-Mao; Chen, Gang; Li, Da-Hong; Bai, Jiao; He, Hong-Ping; Hao, Xiao-Jiang; Pei, Yue-Hu; Jing, Yong-Kui; Li, Zhan-Lin; Hua, Hui-Ming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 4028 - 4031
• a: 8.3324 ± 0.0017 Å
• b: 11.148 ± 0.002 Å
• c: 14.586 ± 0.003 Å
• α: 109.23 ± 0.03°
• β: 99.14 ± 0.03°
• γ: 103.7 ± 0.03°
• Cell volume: 1200.8 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No