Information card for entry 7058074

Structure parameters

• Formula: C19 H16 Cl N5 O
• Calculated formula: C19 H16 Cl N5 O
• Title of publication: Design, synthesis, antifungal activity and 3D-QSAR study of novel pyrazole carboxamide and niacinamide derivatives containing benzimidazole moiety
• Authors of publication: Si, Wei-Jie; Wang, Xiao-Bin; Chen, Min; Wang, Meng-Qi; Lu, Ai-Min; Yang, Chun-Long
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 7
• Pages of publication: 3000
• a: 9.2973 ± 0.0004 Å
• b: 16.7097 ± 0.0007 Å
• c: 11.0503 ± 0.0005 Å
• α: 90°
• β: 94.76 ± 0.004°
• γ: 90°
• Cell volume: 1710.8 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No