Information card for entry 2242928

Structure parameters

• Chemical name: 3-{(2<i>Z</i>)-2-[(2,4-Dichlorophenyl)methylidene]-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl}propanenitrile
• Formula: C18 H12 Cl2 N2 O S
• Calculated formula: C18 H12 Cl2 N2 O S
• SMILES: Clc1ccc(/C=C2\Sc3ccccc3N(C2=O)CCC#N)c(Cl)c1
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 3-{(2<i>Z</i>)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl}propanenitrile
• Authors of publication: Sebbar, Nada Kheira; Hni, Brahim; Hökelek, Tuncer; Jaouhar, Abdelhakim; Labd Taha, Mohamed; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 721 - 727
• a: 6.5687 ± 0.0006 Å
• b: 7.9971 ± 0.0007 Å
• c: 15.4939 ± 0.0013 Å
• α: 98.105 ± 0.004°
• β: 94.316 ± 0.004°
• γ: 95.002 ± 0.004°
• Cell volume: 799.54 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes