Information card for entry 2012244

Structure parameters

• Chemical name: 1-[(2-phenylmethylsulfanyl)phenyl]ethanone
• Formula: C15 H14 O S
• Calculated formula: C15 H14 O S
• SMILES: c1(C(=O)C)c(cccc1)SCc1ccccc1
• Title of publication: Short intramolecular S···O interactions in <i>S</i>-substituted 2-mercaptoacetophenones
• Authors of publication: Creed, Tim; Leardini, Rino; McNab, Hamish; Nanni, Daniele; Nicolson, Iain S.; Parkin, Andrew; Parsons, Simon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1174 - 1176
• a: 7.8838 ± 0.0018 Å
• b: 14.719 ± 0.003 Å
• c: 21.277 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2469 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes