Information card for entry 2239711

Structure parameters

• Chemical name: 2-[(<i>E</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: S1(=O)(=O)N(C/C(=C/C(=O)O)c2c1cccc2)Cc1c(F)cc(F)c(F)c1
• Title of publication: 2-[(<i>E</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: Zhu, Shaojuan; Parveen, Shagufta; Zhu, Changjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o775
• a: 8.0028 ± 0.001 Å
• b: 14.249 ± 0.002 Å
• c: 15.076 ± 0.002 Å
• α: 104.631 ± 0.008°
• β: 99.915 ± 0.006°
• γ: 104.237 ± 0.006°
• Cell volume: 1561.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1141
• 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