Information card for entry 2213566

Structure parameters

• Chemical name: 3-Hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3,3a,7,7a- tetrahydrobenzofuran-4(2H)-one
• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: [C@@H]12CC(=CC(=O)[C@@H]1[C@](\C(=C\C=C(C)C)O2)(C)O)C
• Title of publication: 3-Hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3,3a,7,7a-tetrahydrobenzofuran-4(2<i>H</i>)-one
• Authors of publication: Jun-Zhi Wang; Kun Zou; Fang Cheng; Fei-Jun Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2706 - o2706
• a: 6.9797 ± 0.0011 Å
• b: 9.0174 ± 0.0014 Å
• c: 22.84 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1437.5 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes