Information card for entry 2239245

Structure parameters

• Chemical name: 2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
• Formula: C20 H15 N O S
• Calculated formula: C20 H15 N O S
• SMILES: C1(=O)c2c(cccc2)SC(c2ccccc2)N1c1ccccc1
• Title of publication: 2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
• Authors of publication: Yennawar, Hemant P.; Bendinsky, Ryan V.; Coyle, David J.; Cali, Aaron S.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o465
• a: 14.799 ± 0.004 Å
• b: 9.606 ± 0.003 Å
• c: 22.492 ± 0.006 Å
• α: 90°
• β: 98.736 ± 0.005°
• γ: 90°
• Cell volume: 3160.3 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes