Information card for entry 2242388

Structure parameters

• Chemical name: 2,3-Bis[3-(trifluoromethyl)phenyl]-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
• Formula: C22 H13 F6 N O S
• Calculated formula: C22 H13 F6 N O S
• Title of publication: Crystal structures of two 2,3-diaryl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
• Authors of publication: Yennawar, Hemant P.; Buchwalter, Michaela J.; Colburn, Baylee K.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 363 - 366
• a: 16.602 ± 0.006 Å
• b: 15.546 ± 0.006 Å
• c: 7.915 ± 0.003 Å
• α: 90°
• β: 99.344 ± 0.008°
• γ: 90°
• Cell volume: 2015.7 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1922
• Residual factor for significantly intense reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.2624
• Weighted residual factors for all reflections included in the refinement: 0.3292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes