Information card for entry 2240831

Structure parameters

• Common name: Obscurine
• Chemical name: (<i>E</i>)-3-[(1<i>R</i>*,2<i>S</i>*,4a<i>S</i>*,8a<i>R</i>*)-2-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-<i>N</i>-isobutylacrylamide
• Formula: C24 H31 N O3
• Calculated formula: C24 H31 N O3
• SMILES: O=C(NCC(C)C)/C=C/[C@H]1[C@H]2[C@H](CCCC2)C=C[C@@H]1c1cc2OCOc2cc1.O=C(NCC(C)C)/C=C/[C@@H]1[C@@H]2[C@@H](CCCC2)C=C[C@H]1c1cc2OCOc2cc1
• Title of publication: Crystal structure of obscurine: a natural product isolated from the stem bark of <i>B. obscura</i>
• Authors of publication: Lenta, Bruno N.; Chouna, Rodolphe J.; Neumann, Beate; Stammler, Hans-Georg; Sewald, Norbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o457 - o458
• a: 5.14153 ± 0.00016 Å
• b: 9.7449 ± 0.0003 Å
• c: 20.4639 ± 0.0005 Å
• α: 98.839 ± 0.002°
• β: 90.946 ± 0.002°
• γ: 100.237 ± 0.003°
• Cell volume: 996 ± 0.05 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0408
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes