Information card for entry 2239543

Structure parameters

• Chemical name: 2-[(<i>Z</i>)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-ylidene]acetic acid
• Formula: C17 H12 F3 N O4 S
• Calculated formula: C17 H12 F3 N O4 S
• SMILES: OC(=O)/C=C1\CN(Cc2cc(F)c(cc2F)F)S(=O)(=O)c2c1cccc2
• Title of publication: 2-[(<i>Z</i>)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-ylidene]acetic acid
• Authors of publication: Parveen, Shagufta; Hussain, Saghir; Zhu, Shaojuan; Hao, Xin; Zhu, Changjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o627
• a: 6.6085 ± 0.0012 Å
• b: 12.649 ± 0.003 Å
• c: 18.757 ± 0.004 Å
• α: 90°
• β: 99.601 ± 0.002°
• γ: 90°
• Cell volume: 1546 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes