Information card for entry 2239445

Structure parameters

• Common name: (<i>E</i>)-13-(2-Bromophenyl)micheliolide
• Chemical name: (3<i>E</i>,3a<i>S</i>,6<i>Z</i>,9<i>R</i>,9a<i>S</i>,9b<i>S</i>)-3-(2-Bromobenzylidene)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-<i>b</i>]furan-2(9b<i>H</i>)-one
• Formula: C21 H23 Br O3
• Calculated formula: C21 H23 Br O3
• SMILES: O=C1O[C@H]2[C@H](/C1=C\c1ccccc1Br)CCC(=C1[C@@H]2[C@](C)(O)CC1)C
• Title of publication: (<i>E</i>)-13-(2-Bromophenyl)micheliolide
• Authors of publication: Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Janganati, Venumadhav; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o251 - o252
• a: 7.1617 ± 0.0001 Å
• b: 13.1615 ± 0.0002 Å
• c: 19.2306 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.65 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0293
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes