Information card for entry 1501801

Structure parameters

• Common name: (1R,3E,7S,8S,11S,12S)-7,8-epoxy-14-oxo-3,18-dolabelladiene
• Chemical name: (1aS,4E,6aR,9S,9aS,11aS)-9-isopropenyl-4,6a,11a-trimethyl-2,3,6,6a,8,9,9a, 10,11,11a-decahydrocyclopenta[5,6]cycloundeca[1,2-b]oxiren-7(1aH)-one
• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: [C@]12(C/C=C(/CC[C@H]3[C@@](CC[C@H]1[C@H](CC2=O)C(=C)C)(C)O3)C)C
• Title of publication: Dolabellanes with antibacterial activity from the brown alga Dilophus spiralis.
• Authors of publication: Ioannou, Efstathia; Quesada, Antonio; Rahman, M. Mukhlesur; Gibbons, Simon; Vagias, Constantinos; Roussis, Vassilios
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 213 - 222
• a: 7.7877 ± 0.0011 Å
• b: 13.9979 ± 0.0013 Å
• c: 15.583 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1698.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No