Information card for entry 2241757

Structure parameters

• Chemical name: 3-(3-Bromophenyl)-2-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one toluene hemisolvate
• Formula: C47 H36 Br2 N2 O2 S2
• Calculated formula: C47 H36 Br2 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: 15.736 ± 0.002 Å
• b: 9.353 ± 0.0015 Å
• c: 27.259 ± 0.004 Å
• α: 90°
• β: 99.56 ± 0.003°
• γ: 90°
• Cell volume: 3956.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• 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: 0.114
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No