Information card for entry 2224973

Structure parameters

• Chemical name: 2-(2,3-Difluorophenyl)ethyl toluene-4-sulfonate
• Formula: C15 H14 F2 O3 S
• Calculated formula: C15 H14 F2 O3 S
• SMILES: S(=O)(=O)(OCCc1c(F)c(F)ccc1)c1ccc(cc1)C
• Title of publication: 2-(2,3-Difluorophenyl)ethyl toluene-4-sulfonate
• Authors of publication: Sun, Xiaoqiang; Shao, Chunyan; Cui, Yuan; Zhang, Xiuqin; Lu, Rongqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o283
• a: 7.487 ± 0.012 Å
• b: 8.386 ± 0.014 Å
• c: 12.69 ± 0.02 Å
• α: 91.67 ± 0.03°
• β: 96.51 ± 0.03°
• γ: 105.65 ± 0.03°
• Cell volume: 761 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes