Information card for entry 2241756

Structure parameters

• Chemical name: 2-Phenyl-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one toluene hemisolvate
• Formula: C49 H36 F6 N2 O2 S2
• Calculated formula: C49 H36 F6 N2 O2 S2
• Title of publication: Crystal structures of three substituted 3-aryl-2-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
• Authors of publication: Yennawar, Hemant P.; Coyle, David J.; Noble, Duncan J.; Yang, Ziwei; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1108 - 1112
• a: 11.953 ± 0.002 Å
• b: 14.516 ± 0.003 Å
• c: 24.546 ± 0.005 Å
• α: 90°
• β: 101.024 ± 0.004°
• γ: 90°
• Cell volume: 4180.4 ± 1.4 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: 0.1583
• Residual factor for significantly intense reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No