Information card for entry 7058265

Structure parameters

• Chemical name: (E)-5-chloro-1-methyl-4-((2-phenylhydrazono)methyl)-3-(trifluoromethyl)-1H-pyrazole
• Formula: C12 H10 Cl F3 N4
• Calculated formula: C12 H10 Cl F3 N4
• Title of publication: Novel 5-chloro-pyrazole derivatives containing a phenylhydrazone moiety as potent antifungal agents: synthesis, crystal structure, biological evaluation and a 3D-QSAR study
• Authors of publication: Jiao, Jian; Wang, An; Chen, Min; Wang, Meng-Qi; Yang, Chun-Long
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 16
• Pages of publication: 6350
• a: 9.1054 ± 0.0005 Å
• b: 9.526 ± 0.0004 Å
• c: 15.03 ± 0.0008 Å
• α: 89.951 ± 0.004°
• β: 85.578 ± 0.004°
• γ: 86.794 ± 0.004°
• Cell volume: 1297.75 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No