Information card for entry 2242389

Structure parameters

• Chemical name: 2,3-Bis(4-methylphenyl)-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
• Formula: C22 H19 N O S
• Calculated formula: C22 H19 N O S
• SMILES: C1(c2ccc(cc2)C)N(C(=O)c2c(cccc2)S1)c1ccc(cc1)C
• Title of publication: Crystal structures of two 2,3-diaryl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
• Authors of publication: Yennawar, Hemant P.; Buchwalter, Michaela J.; Colburn, Baylee K.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 363 - 366
• a: 24.821 ± 0.007 Å
• b: 12.151 ± 0.003 Å
• c: 26.219 ± 0.007 Å
• α: 90°
• β: 112.47 ± 0.004°
• γ: 90°
• Cell volume: 7307 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes