Information card for entry 2241228

Structure parameters

• Common name: Aflatrem
• Chemical name: (3<i>R</i>,5b<i>S</i>,7a<i>S</i>,13b<i>S</i>,13c<i>R</i>,15a<i>S</i>)-\ 9-(1,1-Dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-\ hydroxy-2,2,13b,13c-tetramethyl-4<i>H</i>-3,15a-epoxy-1-\ benzoxepino[6',7':6,7]indeno[1,2-<i>b</i>]indol-4-one
• Formula: C32 H39 N O4
• Calculated formula: C32 H39 N O4
• SMILES: O1[C@]23OC([C@@H]1C(=O)C=C3[C@@]1(O)[C@@]([C@]3(c4[nH]c5c(c4C[C@@H]3CC1)c(ccc5)C(C)(C)C=C)C)(CC2)C)(C)C
• Title of publication: Crystal and molecular structure of aflatrem
• Authors of publication: Lenta, Bruno N.; Ngatchou, Jules; Kenfack, Patrice T.; Neumann, Beate; Stammler, Hans-Georg; Sewald, Norbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o867 - o868
• a: 12.8022 ± 0.0005 Å
• b: 6.4019 ± 0.0002 Å
• c: 15.9557 ± 0.0006 Å
• α: 90°
• β: 98.821 ± 0.004°
• γ: 90°
• Cell volume: 1292.24 ± 0.08 ų
• Cell temperature: 99.98 ± 0.14 K
• Ambient diffraction temperature: 99.98 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes