Information card for entry 2211215

Structure parameters

• Chemical name: N-(4-methylbenzamido)-N'-5-(2-trifluoromethyl-4-chlorophenyl)-2-furoylthiourea
• Formula: C21 H15 Cl F3 N3 O3 S
• Calculated formula: C21 H15 Cl F3 N3 O3 S
• SMILES: S=C(NC(=O)c1oc(c2ccc(Cl)cc2C(F)(F)F)cc1)NNC(=O)c1ccc(cc1)C
• Title of publication: <i>N</i>-(4-Methylbenzamido)-<i>N</i>'-5-(2-trifluoromethyl-4-chlorophenyl)-2-furoylthiourea
• Authors of publication: Xue, Si-Jia; Bian, Wang-Dong; Wang, Qing-Dong; Chai, An
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4842 - o4843
• a: 12.742 ± 0.007 Å
• b: 20.437 ± 0.011 Å
• c: 8.232 ± 0.005 Å
• α: 90°
• β: 96.155 ± 0.008°
• γ: 90°
• Cell volume: 2131 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes