Information card for entry 2013561

Structure parameters

• Common name: 2,6-Diphenylthiapyran-4-one
• Chemical name: 2,6-Diphenylthiapyran-4-one
• Formula: C17 H16 O S
• Calculated formula: C17 H16 O S
• SMILES: S1[C@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1.S1[C@@H](c2ccccc2)CC(=O)C[C@@H]1c1ccccc1
• Title of publication: Herring-bone π‒π interactions in <i>trans</i>-2,6-diphenyl-2,3,5,6-tetrahydrothiapyran-4-one
• Authors of publication: Narasimhamurthy, T.; Benny, J. C. N.; Pandiarajan, K.; Rathore, Ravindranath S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o620 - o621
• a: 5.909 ± 0.002 Å
• b: 9.706 ± 0.003 Å
• c: 13.184 ± 0.005 Å
• α: 102.02 ± 0.03°
• β: 94.39 ± 0.03°
• γ: 106.39 ± 0.03°
• Cell volume: 702.1 ± 0.4 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: 0.059
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes