Information card for entry 2238722

Structure parameters

• Chemical name: 2-(3-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
• Formula: C20 H14 N2 O3 S
• Calculated formula: C20 H14 N2 O3 S
• SMILES: c1(cc(ccc1)C1N(c2ccccc2)C(=O)c2ccccc2S1)N(=O)=O
• Title of publication: 2-(3-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
• Authors of publication: Yennawar, Hemant P.; Silverberg, Lee J.; Minehan, Michael J.; Tierney, John
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1679
• a: 9.8741 ± 0.0013 Å
• b: 13.0544 ± 0.0018 Å
• c: 13.365 ± 0.002 Å
• α: 90°
• β: 100.878 ± 0.004°
• γ: 90°
• Cell volume: 1691.8 ± 0.4 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: 0.0379
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No