Information card for entry 2216295

Structure parameters

• Chemical name: 2-Ethoxy-4-methylphenyl p-toluenesulfonate
• Formula: C16 H18 O4 S
• Calculated formula: C16 H18 O4 S
• SMILES: S(=O)(=O)(Oc1c(OCC)cc(cc1)C)c1ccc(cc1)C
• Title of publication: 2-Ethoxy-4-methylphenyl <i>p</i>-toluenesulfonate
• Authors of publication: G. Ramachandran; Charles Christopher Kanakam; V. Manivannan; Vijay Thiruvenkatam; T. N. Guru Row
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4638 - o4638
• a: 7.8095 ± 0.001 Å
• b: 9.2787 ± 0.0012 Å
• c: 11.4058 ± 0.0015 Å
• α: 104.678 ± 0.002°
• β: 99.653 ± 0.002°
• γ: 94.906 ± 0.002°
• Cell volume: 781.06 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes