Information card for entry 2240045

Structure parameters

• Chemical name: (4<i>Z</i>)-1-(3,4-Dichlorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Formula: C18 H14 Cl2 N2 O2
• Calculated formula: C18 H14 Cl2 N2 O2
• SMILES: Clc1cc(N2N=C(C(=C(O)\c3ccc(cc3)C)/C2=O)C)ccc1Cl
• Title of publication: Crystal structure of (4<i>Z</i>)-1-(3,4-dichlorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
• Authors of publication: Sharma, Naresh; Parihar, Sanjay; Jadeja, R. N.; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1136 - o1137
• a: 7.5041 ± 0.0005 Å
• b: 15.4848 ± 0.0009 Å
• c: 15.5589 ± 0.001 Å
• α: 71.963 ± 0.005°
• β: 80.731 ± 0.005°
• γ: 76.832 ± 0.005°
• Cell volume: 1665.87 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes