Information card for entry 2202151

Structure parameters

• Common name: 2-chlorophenyl p-toluenesulfonate
• Chemical name: 2-chlorophenyl 4-toluenesulfonate
• Formula: C13 H11 Cl O3 S
• Calculated formula: C13 H11 Cl O3 S
• SMILES: S(=O)(=O)(Oc1ccccc1Cl)c1ccc(C)cc1
• Title of publication: 2-Chlorophenyl 4-toluenesulfonate: molecular aggregration through weak C—H···O interactions
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Jered Garrison; Wiley J. Youngs
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o503 - o505
• a: 7.487 ± 0.003 Å
• b: 8.675 ± 0.004 Å
• c: 10.277 ± 0.004 Å
• α: 95.378 ± 0.006°
• β: 97.886 ± 0.006°
• γ: 96.404 ± 0.006°
• Cell volume: 653 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes