Information card for entry 2240426

Structure parameters

• Chemical name: (4<i>Z</i>)-4-{[(2-Chlorophenyl)amino](furan-2-yl)methylidene}-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Formula: C21 H16 Cl N3 O2
• Calculated formula: C21 H16 Cl N3 O2
• SMILES: c1(ccccc1)N1C(=O)/C(C(=N1)C)=C(\Nc1ccccc1Cl)c1ccco1
• Title of publication: Crystal structure of (4<i>Z</i>)-4-{[(2-chlorophenyl)amino](furan-2-yl)methylidene}-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Authors of publication: Zhang, Heng-Qiang; Yang, Xing; Wu, Qiong; Chen, Hong-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o177 - o178
• a: 17.1008 ± 0.0016 Å
• b: 12.4737 ± 0.0012 Å
• c: 17.907 ± 0.0017 Å
• α: 90°
• β: 111.276 ± 0.002°
• γ: 90°
• Cell volume: 3559.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes