Information card for entry 2243352

Structure parameters

• Chemical name: Ethyl 2-[(2<i>Z</i>)-2-(2-chlorobenzylidene)-3-oxo-3,4-dihydro-2<i>H</i>-\ 1,4-benzothiazin-4-yl]acetate
• Formula: C19 H16 Cl N O3 S
• Calculated formula: C19 H16 Cl N O3 S
• SMILES: Clc1c(/C=C/2Sc3c(N(C2=O)CC(=O)OCC)cccc3)cccc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of ethyl 2-[(2<i>Z</i>)-2-(2-chlorobenzylidene)-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetate
• Authors of publication: Sebbar, Ghizlane; Mohamed, Ellouz; Hökelek, Tuncer; Mague, Joel T.; Sebbar, Nada Kheira; Essassi, El Mokhtar; Belkadi, Bouchra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 629 - 636
• a: 11.6882 ± 0.0002 Å
• b: 9.0903 ± 0.0002 Å
• c: 16.9533 ± 0.0003 Å
• α: 90°
• β: 105.105 ± 0.001°
• γ: 90°
• Cell volume: 1739.04 ± 0.06 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: 0.048
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes