Information card for entry 2240530

Structure parameters

• Chemical name: 2-(4-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(c2ccc(cc2)N(=O)=O)N(C(=O)c2ccccc2S1)c1ccccc1
• Title of publication: Crystal structures of 2-(4-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one and 2-(2-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
• Authors of publication: Yennawar, Hemant; Cali, Aaron S.; Xie, Yiwen; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 414 - 417
• a: 8.1787 ± 0.0012 Å
• b: 9.619 ± 0.0014 Å
• c: 12.0881 ± 0.0018 Å
• α: 73.673 ± 0.003°
• β: 71.158 ± 0.003°
• γ: 86.167 ± 0.003°
• Cell volume: 863.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1141
• 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: Yes