Information card for entry 2242899

Structure parameters

• Chemical name: (2<i>Z</i>)-2-(2,4-Dichlorobenzylidene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Formula: C20 H16 Cl2 N2 O3 S
• Calculated formula: C20 H16 Cl2 N2 O3 S
• SMILES: Clc1ccc(/C=C2\Sc3ccccc3N(C2=O)CCN2CCOC2=O)c(Cl)c1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT study of (2<i>Z</i>)-2-(2,4-dichlorobenzylidene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Authors of publication: Hni, Brahim; Sebbar, Nada Kheira; Hökelek, Tuncer; El Ghayati, Lhoussaine; Bouzian, Younes; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 593 - 599
• a: 18.4615 ± 0.0008 Å
• b: 12.8567 ± 0.0005 Å
• c: 7.9251 ± 0.0004 Å
• α: 90°
• β: 96.926 ± 0.002°
• γ: 90°
• Cell volume: 1867.33 ± 0.14 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: 0.0399
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes