Information card for entry 2241140

Structure parameters

• Chemical name: 1-Fluoro-1,3-dihydrobenzo[<i>c</i>]thiophene 2,2-dioxide
• Formula: C8 H7 F O2 S
• Calculated formula: C8 H7 F O2 S
• SMILES: S1(=O)(=O)C(F)c2ccccc2C1
• Title of publication: Crystal structure of 1-fluoro-1,3-dihydrobenzo[<i>c</i>]thiophene 2,2-dioxide
• Authors of publication: Zou, Ying; Qiu, Zibin; Tang, Renming; Yuan, Kaixu; Li, Ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o749
• a: 5.7772 ± 0.0005 Å
• b: 8.3886 ± 0.0006 Å
• c: 16.8717 ± 0.0012 Å
• α: 90°
• β: 99.742 ± 0.006°
• γ: 90°
• Cell volume: 805.86 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes