Information card for entry 2243403

Structure parameters

• Chemical name: (<i>Z</i>)-4-Hexyl-2-(4-methylbenzylidene)-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
• Formula: C22 H25 N O S
• Calculated formula: C22 H25 N O S
• SMILES: S1c2ccccc2N(C(=O)/C1=C/c1ccc(cc1)C)CCCCCC
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of (<i>Z</i>)-4-hexyl-2-(4-methylbenzylidene)-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
• Authors of publication: Sebbar, Ghizlane; Hni, Brahim; Hökelek, Tuncer; Mague, Joel T.; Sebbar, Nada Kheira; Belkadi, Bouchra; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 889 - 895
• a: 8.8581 ± 0.0019 Å
• b: 9.183 ± 0.002 Å
• c: 13.021 ± 0.003 Å
• α: 106.474 ± 0.003°
• β: 109.398 ± 0.003°
• γ: 93.383 ± 0.003°
• Cell volume: 944.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes