Information card for entry 2239034

Structure parameters

• Chemical name: 2,3-Diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one
• Formula: C16 H15 N O S
• Calculated formula: C16 H15 N O S
• SMILES: C1(=O)CCSC(c2ccccc2)N1c1ccccc1
• Title of publication: 2,3-Diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one
• Authors of publication: Yennawar, Hemant P.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o133
• a: 13.745 ± 0.003 Å
• b: 8.24 ± 0.002 Å
• c: 12.151 ± 0.003 Å
• α: 90°
• β: 100.079 ± 0.006°
• γ: 90°
• Cell volume: 1355 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes