Information card for entry 7114670

Structure parameters

• Formula: C12 H11 F O2 S
• Calculated formula: C12 H11 F O2 S
• SMILES: S1(OC(F)C2=C(C1)CCc1c2cccc1)=O
• Title of publication: The hetero-Diels‒Alder addition of sulfur dioxide: structure of the first crystalline sultine. Quantum calculations on the conformations of 6-fluoro-3,6-dihydro-1,2-oxathiine 2-oxides
• Authors of publication: Roversi, Elena; Scopelliti, Rosario; Solari, Euro; Estoppey, Raphaël; Vogel, Pierre; Braña, Pedro; Menéndez, Bibiana; Sordo, JoséÁngel
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1214
• a: 7.8271 ± 0.0009 Å
• b: 13.982 ± 0.002 Å
• c: 10.1237 ± 0.0015 Å
• α: 90°
• β: 106.577 ± 0.012°
• γ: 90°
• Cell volume: 1061.9 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No