Information card for entry 2207558

Structure parameters

• Chemical name: 1-(2-Methylbenzoyl)-3-{5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}urea
• Formula: C18 H13 F3 N4 O2 S
• Calculated formula: C18 H13 F3 N4 O2 S
• SMILES: O=C(NC(=O)c1ccccc1C)Nc1nnc(s1)c1ccc(cc1)C(F)(F)F
• Title of publication: 1-(2-Methylbenzoyl)-3-{5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}urea
• Authors of publication: Tan, Xiao-Hong; Zhang, Zheng-Wen; Wang, Sheng; Song, Xin-Jian; Wang, Yan-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4212 - o4214
• a: 16.844 ± 0.002 Å
• b: 7.308 ± 0.0011 Å
• c: 15.202 ± 0.002 Å
• α: 90°
• β: 104.964 ± 0.002°
• γ: 90°
• Cell volume: 1807.8 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes