Information card for entry 2230333

Structure parameters

• Chemical name: (3<i>R</i>*,3a<i>R</i>*)-3-(3-furanyl)-3a,4,5,6- tetrahydro-3a,7-dimethyl-2-benzofuran-1(3<i>H</i>)-one
• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: O=C1O[C@H]([C@]2(C1=C(CCC2)C)C)c1cocc1
• Title of publication: Fraxinellone
• Authors of publication: Gu, Hong-Mei; Xu, Hao; Zhong, Zhao-Zhao; Zhu, Hai-Liang; Li, Qing-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1472
• a: 5.94 ± 0.003 Å
• b: 12.661 ± 0.006 Å
• c: 15.921 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1197.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes