Information card for entry 2012712

Structure parameters

• Chemical name: 2-[1-(Phenylsulfonyl)propyl]benzoic acid
• Formula: C16 H16 O4 S
• Calculated formula: C16 H16 O4 S
• SMILES: S(=O)(=O)(C(c1c(cccc1)C(=O)O)CC)c1ccccc1
• Title of publication: 2-[1-(Phenylsulfonyl)ethyl]benzoic acid and 2-[1-(phenylsulfonyl)propyl]benzoic acid
• Authors of publication: Sethu Sankar, K.; Velmurugan, D.; Thirumamagal, B. T. S.; Shanmuga Sundara Raj, S.; Fun, H.-K.; Moon, Jib-Kim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o257 - o259
• a: 7.4805 ± 0.001 Å
• b: 7.5125 ± 0.0009 Å
• c: 14.4853 ± 0.0018 Å
• α: 94.634 ± 0.009°
• β: 91.807 ± 0.001°
• γ: 116.02 ± 0.008°
• Cell volume: 727.09 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes