Information card for entry 8107177

Structure parameters

• Formula: C21 H16 F N3 O2
• Calculated formula: C21 H16 F N3 O2
• SMILES: Fc1ccc(N/C(=C2\C(=O)N(N=C2C)c2ccccc2)c2occc2)cc1
• Title of publication: Crystal structure of (Z)-4-(((4-fluorophenyl)amino)(furan-2-yl)methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
• Authors of publication: Wu, Qiong; Zhang, Li; Gao, Jun-Jie; Yang, Liu; Zhang, Heng-Qiang; Fan, Li-Li; Zhang, Ya-Zhai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 647 - 649
• a: 8.7335 ± 0.0018 Å
• b: 9.967 ± 0.002 Å
• c: 11.968 ± 0.003 Å
• α: 70.677 ± 0.004°
• β: 86.259 ± 0.004°
• γ: 65.759 ± 0.004°
• Cell volume: 893.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.075
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No