Information card for entry 2202138

Structure parameters

• Common name: 4-methoxylphenyl p-toluenesulfonate
• Chemical name: 4-Methoxyphenyl 4-toluenesulfonate
• Formula: C14 H14 O4 S
• Calculated formula: C14 H14 O4 S
• SMILES: S(=O)(=O)(Oc1ccc(OC)cc1)c1ccc(C)cc1
• Title of publication: 4-Methoxyphenyl 4-toluenesulfonate: supramolecular aggregation through C—H···O and C—H···π interactions
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Jered Garrison; Khadijah Hindi; Wiley J. Youngs
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o830 - o832
• a: 14.778 ± 0.005 Å
• b: 5.6665 ± 0.0018 Å
• c: 16.133 ± 0.005 Å
• α: 90°
• β: 108.049 ± 0.005°
• γ: 90°
• Cell volume: 1284.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes