Information card for entry 2212790

Structure parameters

• Common name: 13-Oxofumitremorgin B
• Chemical name: 5a-Hydroxy-9-methoxy-11-(3-methyl-2-butenyl)-12-(2-methyl-1-propenyl)- 2,3,11,12-tetrahydro-1H,5H- pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole- 5,6,14(5aH,14aH)-trione
• Formula: C27 H31 N3 O5
• Calculated formula: C27 H31 N3 O5
• SMILES: n1(c2[C@H](N3C(=O)[C@@H]4N(CCC4)C(=O)[C@@]3(O)C(=O)c2c2ccc(OC)cc12)C=C(C)C)CC=C(C)C
• Title of publication: 5a-Hydroxy-9-methoxy-11-(3-methyl-2-butenyl)-12-(2-methyl-1-propenyl)-2,3,11,12-tetrahydro-1<i>H</i>,5<i>H</i>-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-<i>b</i>]indole-5,6,14(5a<i>H</i>,14a<i>H</i>)-trione
• Authors of publication: Fa-Zuo Wang; Min Zhang; Wei Sun; Qian-Qun Gu; Wei-Ming Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1859 - o1860
• a: 7.806 ± 0.002 Å
• b: 15.064 ± 0.003 Å
• c: 21.247 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2498.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes