Information card for entry 2312054

Structure parameters

• Chemical name: 2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazine-1,1,4-trione
• Formula: C20 H15 N O3 S
• Calculated formula: C20 H15 N O3 S
• Title of publication: Crystal structures of the sulfones of 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-1,3-benzo-thia-zin-4-one and 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-4-one.
• Authors of publication: Yennawar, Hemant P.; Mal, Tapas K.; Pacheco, Carlos N.; Lagalante, Anthony F.; Olsen, Mark A.; Russell, Michael W.; Muench, Grace C.; Moyer, Quentin J.; Silverberg, Lee J.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 3
• Pages of publication: 221 - 225
• a: 6.853 ± 0.0006 Å
• b: 25.7472 ± 0.0015 Å
• c: 19.024 ± 0.0012 Å
• α: 90°
• β: 97.394 ± 0.007°
• γ: 90°
• Cell volume: 3328.8 ± 0.4 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.2997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes