Information card for entry 2234748

Structure parameters

• Chemical name: 2-[1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-2<i>H</i>-1,2-benzothiazin-4-yl]acetic acid
• Formula: C17 H12 F3 N O4 S
• Calculated formula: C17 H12 F3 N O4 S
• SMILES: S1(=O)(=O)N(C=C(c2c1cccc2)CC(=O)O)Cc1c(F)cc(F)c(F)c1
• Title of publication: 2-[1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-2<i>H</i>-1,2-benzothiazin-4-yl]acetic acid
• Authors of publication: Yang, Yanchun; Yu, Youzhu; Zhu, Changjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1364
• a: 8.329 ± 0.0017 Å
• b: 23.141 ± 0.005 Å
• c: 8.6692 ± 0.0017 Å
• α: 90°
• β: 90.93 ± 0.03°
• γ: 90°
• Cell volume: 1670.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes