Information card for entry 2211588

Structure parameters

• Chemical name: 2-Fluoro-5-methylphenyl (1H-1,2,4-triazol-1-yl)(1,1,3-trioxo-1,2-dihydro-1,2-benzothiazol-2-yl)methyl ketone
• Formula: C18 H13 F N4 O4 S
• Calculated formula: C18 H13 F N4 O4 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)C(n1ncnc1)C(=O)c1c(F)ccc(c1)C
• Title of publication: 2-Fluoro-5-methylphenyl (1<i>H</i>-1,2,4-triazol-1-yl)(1,1,3-trioxo-1,2-dihydro-1,2-benzothiazol-2-yl)methyl ketone
• Authors of publication: Liang-Zhong Xu; Qi Zhu; Kai Zhou; Ya-Xun Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5823 - o5824
• a: 21.269 ± 0.005 Å
• b: 10.594 ± 0.003 Å
• c: 15.758 ± 0.004 Å
• α: 90°
• β: 94.823 ± 0.004°
• γ: 90°
• Cell volume: 3538.1 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes