Information card for entry 2236589

Structure parameters

• Chemical name: 2-Chloro-<i>N</i>-[1-(4-chlorophenyl)-3-cyano-1<i>H</i>-pyrazol-5-yl]acetamide
• Formula: C12 H8 Cl2 N4 O
• Calculated formula: C12 H8 Cl2 N4 O
• SMILES: O=C(Nc1n(nc(c1)C#N)c1ccc(Cl)cc1)CCl
• Title of publication: 2-Chloro-<i>N</i>-[1-(4-chlorophenyl)-3-cyano-1<i>H</i>-pyrazol-5-yl]acetamide
• Authors of publication: Mu, Hai-ping; Yang, Yang; Jiang, Qiang-hua; Fu, Xiao-dong; Wan, Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3249
• a: 18.493 ± 0.004 Å
• b: 13.815 ± 0.003 Å
• c: 5.06 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1292.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes