Information card for entry 2208630

Structure parameters

• Chemical name: 2-Chloro-4-fluorophenyl methanesulfonate
• Formula: C7 H6 Cl F O3 S
• Calculated formula: C7 H6 Cl F O3 S
• SMILES: c1(cc(ccc1OS(=O)(=O)C)F)Cl
• Title of publication: 2-Chloro-4-fluorophenyl methanesulfonate
• Authors of publication: Chao-Nan Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1231 - o1232
• a: 11.2684 ± 0.0013 Å
• b: 7.9014 ± 0.0009 Å
• c: 11.1345 ± 0.0012 Å
• α: 90°
• β: 114.284 ± 0.002°
• γ: 90°
• Cell volume: 903.65 ± 0.18 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No