Information card for entry 2243156

Structure parameters

• Chemical name: 2-(4-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one isopropanol 0.25-solvate 0.0625-hydrate
• Formula: C79 H60.5 N12 O13.25 S4
• Calculated formula: C79 H60.5 N12 O13.25 S4
• 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: 12.5451 ± 0.0013 Å
• b: 15.9804 ± 0.0017 Å
• c: 19.434 ± 0.002 Å
• α: 86.671 ± 0.002°
• β: 72.369 ± 0.002°
• γ: 74.167 ± 0.002°
• Cell volume: 3570.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes