Information card for entry 2222694

Structure parameters

• Chemical name: (<i>S</i>)-6-{[(<i>S</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5- difluoro-5,6-dihydro-2<i>H</i>-pyran-2-one
• Formula: C11 H14 F2 O4
• Calculated formula: C11 H14 F2 O4
• SMILES: O=C1O[C@H](C(F)(F)C=C1)C[C@@H]1OC(OC1)(C)C
• Title of publication: (<i>S</i>)-6-{[(<i>S</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2<i>H</i>-pyran-2-one
• Authors of publication: Yin, Zengsheng; Deng, Xiangjun; Yao, Rongxing; Li, Hongqi; Zhao, Pinqiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1967
• a: 5.8003 ± 0.0008 Å
• b: 7.8135 ± 0.0011 Å
• c: 25.977 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1177.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes