Information card for entry 2011184

Structure parameters

• Chemical name: 2,6-diphenyl-thiopyran-4-one
• Formula: C17 H16 O S
• Calculated formula: C17 H16 O S
• SMILES: O=C1C[C@H](S[C@H](C1)c1ccccc1)c1ccccc1
• Title of publication: 2,6-Diphenylthiapyran-4-one
• Authors of publication: T. Narasimhamurthy; R.V. Krishnakumar; J.C.N.Benny; K.Pandiarajan; M.A.Viswamitra
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 870 - 871
• a: 10.867 ± 0.003 Å
• b: 24.284 ± 0.004 Å
• c: 5.427 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes