Information card for entry 2243157

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one toluene hemisolvate
• Formula: C22.5 H17 F N2 O S
• Calculated formula: C22.5 H17 F N2 O S
• Title of publication: Crystal structures of two solvated 2-aryl-3-phenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-ones
• Authors of publication: Yennawar, Hemant P.; Thompson, Eric N.; Li, Jennie; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1689 - 1693
• a: 14.4481 ± 0.0016 Å
• b: 9.0141 ± 0.001 Å
• c: 16.3427 ± 0.0019 Å
• α: 90°
• β: 115.481 ± 0.002°
• γ: 90°
• Cell volume: 1921.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0719
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes