Information card for entry 2022678

Structure parameters

• Chemical name: <i>N</i>-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfanyl)-1<i>H</i>-pyrazol-5-yl}-2,2,2-trifluoroacetamide
• Formula: C15 H8 Cl2 F6 N4 O S
• Calculated formula: C15 H8 Cl2 F6 N4 O S
• SMILES: Clc1c(n2nc(c(SCC)c2NC(=O)C(F)(F)F)C#N)c(Cl)cc(c1)C(F)(F)F
• Title of publication: Synthesis, spectroscopic and crystal structure studies of N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfanyl)-1H-pyrazol-5-yl}-2,2,2-trifluoroacetamide
• Authors of publication: Priyanka, Prabhakar; Jayanna, Bidarur K.; Sunil Kumar, Yelekere C.; Shreenivas, Mellekatte T.; Srinivasa, Gejjelegere R.; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 9.935 ± 0.0003 Å
• b: 17.5133 ± 0.0007 Å
• c: 21.4662 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3735 ± 0.2 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes