Information card for entry 1546715

Structure parameters

• Chemical name: (<i>Z</i>)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Formula: C18 H12 Cl N O S
• Calculated formula: C18 H12 Cl N O S
• SMILES: Clc1c(/C=C/2Sc3ccccc3N(C2=O)CC#C)cccc1
• Title of publication: (<i>Z</i>)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Authors of publication: Sebbar, Nada Kheira; Ellouz, Mohamed; Ouzidan, Younes; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170889
• a: 13.3937 ± 0.0008 Å
• b: 8.9106 ± 0.0004 Å
• c: 13.394 ± 0.0007 Å
• α: 90°
• β: 99.765 ± 0.005°
• γ: 90°
• Cell volume: 1575.36 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes