Information card for entry 2220219

Structure parameters

• Common name: thiopyran-4-one 1-oxide
• Chemical name: 2-r-(4-Chlorophenyl)-6-c-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-thiopyran-4-one 1-oxide
• Formula: C17 H15 Cl O2 S
• Calculated formula: C17 H15 Cl O2 S
• Title of publication: 2-<i>r</i>-(4-Chlorophenyl)-6-<i>c</i>-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-thiopyran-4-one 1-oxide
• Authors of publication: Thiruvalluvar, A.; Balamurugan, S.; Butcher, R. J.; Pandiarajan, K.; Devanathan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2367
• a: 11.5195 ± 0.0005 Å
• b: 25.7589 ± 0.0012 Å
• c: 5.2248 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1550.35 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes