Information card for entry 2241758

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-2-phenyl-4<i>H</i>-1,3-benzothiazin-4-one
• Formula: C21 H17 N O2 S
• Calculated formula: C21 H17 N O2 S
• SMILES: C1(c2ccccc2)N(C(=O)c2c(cccc2)S1)c1ccc(cc1)OC
• Title of publication: Crystal structures of three substituted 3-aryl-2-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
• Authors of publication: Yennawar, Hemant P.; Coyle, David J.; Noble, Duncan J.; Yang, Ziwei; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1108 - 1112
• a: 17.82 ± 0.004 Å
• b: 11.016 ± 0.003 Å
• c: 17.89 ± 0.004 Å
• α: 90°
• β: 98.385 ± 0.005°
• γ: 90°
• Cell volume: 3474.4 ± 1.5 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: 0.0572
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No