Information card for entry 1543727

Structure parameters

• Chemical name: 5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C17 H12 Cl2 N2 O2
• Calculated formula: C17 H12 Cl2 N2 O2
• SMILES: Clc1c(Oc2n(nc(c2C=O)C)c2ccccc2)ccc(Cl)c1
• Title of publication: 5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Kumar, S. Madan; Manju, N.; Asma; Kalluraya, Balakrishna; Byrappa, K.; Warad, Ismail
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161111
• a: 10.113 ± 0.008 Å
• b: 13.278 ± 0.01 Å
• c: 12.224 ± 0.01 Å
• α: 90°
• β: 102.219 ± 0.015°
• γ: 90°
• Cell volume: 1604 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes