Information card for entry 2243151

Structure parameters

• Chemical name: (2<i>Z</i>)-4-Benzyl-2-(2,4-dichlorobenzylidene)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Formula: C22 H15 Cl2 N O S
• Calculated formula: C22 H15 Cl2 N O S
• SMILES: Clc1c(/C=C/2Sc3ccccc3N(C2=O)Cc2ccccc2)ccc(Cl)c1
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of (2<i>Z</i>)-4-benzyl-2-(2,4-dichlorobenzylidene)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Authors of publication: Sebbar, Nada Kheira; Hni, Brahim; Hökelek, Tuncer; Labd Taha, Mohamed; Mague, Joel T.; El Ghayati, Lhoussaine; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1650 - 1656
• a: 9.0373 ± 0.0007 Å
• b: 16.6798 ± 0.0013 Å
• c: 12.511 ± 0.001 Å
• α: 90°
• β: 95.982 ± 0.002°
• γ: 90°
• Cell volume: 1875.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes