Information card for entry 2207457

Structure parameters

• Chemical name: N-[4-(2,4-Difluorophenyl]-5-(1H-1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-2- fluorobenzamide
• Formula: C18 H10 F3 N5 O S
• Calculated formula: C18 H10 F3 N5 O S
• SMILES: Fc1ccc(c(c1)F)c1nc(sc1n1cncn1)NC(=O)c1ccccc1F
• Title of publication: <i>N</i>-[4-(2,4-Difluorophenyl)-5-(1<i>H</i>-1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
• Authors of publication: Du, Ding; Lu, Yan-Chang; Dai, Hong; Liu, Jian-Bing; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4241 - o4242
• a: 6.986 ± 0.002 Å
• b: 24.629 ± 0.007 Å
• c: 10.333 ± 0.003 Å
• α: 90°
• β: 92.399 ± 0.005°
• γ: 90°
• Cell volume: 1776.3 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes