Information card for entry 2234782

Structure parameters

• Chemical name: 2-[7-Chloro-1,1-dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>- 1,2,4-benzothiadiazin-4-yl]acetic acid
• Formula: C16 H12 Cl F3 N2 O4 S
• Calculated formula: C16 H12 Cl F3 N2 O4 S
• SMILES: S1(=O)(=O)c2cc(Cl)ccc2N(CN1Cc1c(F)cc(F)c(F)c1)CC(=O)O
• Title of publication: 2-[7-Chloro-1,1-dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadiazin-4-yl]acetic acid
• Authors of publication: Yang, Yanchun; Guo, Yuhua; Zhu, Changjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1363
• a: 9.3628 ± 0.0002 Å
• b: 12.3134 ± 0.0002 Å
• c: 15.5597 ± 0.0003 Å
• α: 90°
• β: 105.996 ± 0.001°
• γ: 90°
• Cell volume: 1724.39 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes