Information card for entry 2311231

Structure parameters

• Chemical name: 5-(4-Chlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C17 H13 Cl N2 O2
• Calculated formula: C17 H13 Cl N2 O2
• SMILES: Clc1ccc(Oc2n(nc(c2C=O)C)c2ccccc2)cc1
• Title of publication: 5-(4-Chloro-phen-oxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde.
• Authors of publication: Vinutha, N.; Kumar, S. Madan; Shobhitha, S.; Kalluraya, B.; Lokanath, N. K.; Revannasiddaiah, D.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 5
• Pages of publication: o560
• a: 9.1016 ± 0.0007 Å
• b: 7.5298 ± 0.0006 Å
• c: 22.1242 ± 0.0016 Å
• α: 90°
• β: 93.908 ± 0.003°
• γ: 90°
• Cell volume: 1512.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0415
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No