Information card for entry 2243267

Structure parameters

• Chemical name: (2<i>Z</i>)-2-(2,4-Dichlorobenzylidene)-4-nonyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Formula: C24 H27 Cl2 N O S
• Calculated formula: C24 H27 Cl2 N O S
• Title of publication: Crystal structure, Hirshfeld surface analysis, interaction energy and DFT studies of (2<i>Z</i>)-2-(2,4-dichlorobenzylidene)-4-nonyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Authors of publication: Hni, Brahim; Sebbar, Nada Kheira; Hökelek, Tuncer; Redouane, Achour; Mague, Joel T.; Hamou Ahabchane, Noureddine; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 281 - 287
• a: 8.9961 ± 0.0003 Å
• b: 10.3755 ± 0.0003 Å
• c: 13.2565 ± 0.0004 Å
• α: 73.857 ± 0.001°
• β: 88.119 ± 0.001°
• γ: 74.182 ± 0.001°
• Cell volume: 1142.32 ± 0.06 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: 0.0461
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes