Information card for entry 1566735

Structure parameters

• Formula: C22 H22 Cl F3 N4 O
• Calculated formula: C22 H22 Cl F3 N4 O
• SMILES: Clc1n(nc(c1C(F)F)C(=O)Nc1ccc(F)cc1Nc1ccc(cc1)C(C)(C)C)C
• Title of publication: Discovery of Novel Pyrazole Amides as Potent Fungicide Candidates and Evaluation of Their Mode of Action.
• Authors of publication: Sun, Susu; Chen, Lai; Huo, Jingqian; Wang, Ying; Kou, Song; Yuan, Shitao; Fu, Yining; Zhang, Jinlin
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2022
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 3447 - 3457
• a: 19.4942 ± 0.0005 Å
• b: 8.0752 ± 0.0002 Å
• c: 27.7657 ± 0.0006 Å
• α: 90°
• β: 102.868 ± 0.002°
• γ: 90°
• Cell volume: 4261.09 ± 0.18 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No