Information card for entry 2232726

Structure parameters

• Chemical name: 4-(3-Chlorophenyl)-3-[(2,6-difluorobenzyl)sulfanyl]-5-(3,4,5- trimethoxyphenyl)-4<i>H</i>-1,2,4-triazole
• Formula: C24 H20 Cl F2 N3 O3 S
• Calculated formula: C24 H20 Cl F2 N3 O3 S
• SMILES: Clc1cccc(n2c(nnc2SCc2c(F)cccc2F)c2cc(OC)c(OC)c(OC)c2)c1
• Title of publication: 4-(3-Chlorophenyl)-3-[(2,6-difluorobenzyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Fun, Hoong-Kun; Asik, Safra Izuani Jama; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3422 - o3423
• a: 9.9867 ± 0.0002 Å
• b: 21.514 ± 0.0003 Å
• c: 11.9793 ± 0.0002 Å
• α: 90°
• β: 117.197 ± 0.001°
• γ: 90°
• Cell volume: 2289.24 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0696
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes