Information card for entry 2242114

Structure parameters

• Common name: <i>rac</i>-2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide
• Chemical name: <i>rac</i>-2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide
• Formula: C20 H15 N O2 S
• Calculated formula: C20 H15 N O2 S
• SMILES: C1(c2ccccc2)N(C(=O)c2c(cccc2)S1=O)c1ccccc1
• Title of publication: Crystal structure of 2,3-diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide
• Authors of publication: Yennawar, Hemant P.; Fox, Ryan; Moyer, Quentin J.; Yang, Ziwei; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1189 - 1191
• a: 9.1505 ± 0.0016 Å
• b: 11.2712 ± 0.0019 Å
• c: 16.379 ± 0.003 Å
• α: 90°
• β: 103.997 ± 0.006°
• γ: 90°
• Cell volume: 1639.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.097
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2268
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.652
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes