Information card for entry 2208719

Structure parameters

• Common name: fumitremorgine C
• Chemical name: 1,2,3,5a,6,11,12,14a-Octahydro-9-methoxy-12-(2-methylprop-1-enyl)-5H,14H- pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
• Formula: C22 H25 N3 O3
• Calculated formula: C22 H25 N3 O3
• SMILES: O(C)c1ccc2c([nH]c3c2C[C@@H]2N(C(=O)[C@H]4N(C2=O)CCC4)[C@H]3C=C(C)C)c1
• Title of publication: 1,2,3,5a,6,11,12,14a-Octahydro-9-methoxy-12-(2-methylprop-1-enyl)-5<i>H</i>,14<i>H</i>-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-<i>b</i>]indole-5,14-dione
• Authors of publication: Wang, Feng-Wu; Jiao, Rui-Hua; Tan, Ren-Xiang; Zhu, Hai-Liang; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1375 - o1377
• a: 8.7795 ± 0.0012 Å
• b: 8.7795 Å
• c: 26.02 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes