Information card for entry 2211271

Structure parameters

• Chemical name: 4-(3-Chlorobenzylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C18 H16 Cl N3 O
• Calculated formula: C18 H16 Cl N3 O
• SMILES: Clc1cc(/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)ccc1
• Title of publication: 4-(3-Chlorobenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Sun, Yu-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5845 - o5847
• a: 6.758 ± 0.0005 Å
• b: 26.754 ± 0.0019 Å
• c: 18.524 ± 0.0013 Å
• α: 90°
• β: 99.62 ± 0.001°
• γ: 90°
• Cell volume: 3302.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1015
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes