Information card for entry 7159519

Structure parameters

• Chemical name: 3-(4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl)pyridine
• Formula: C15 H12 Cl N3
• Calculated formula: C15 H12 Cl N3
• SMILES: Clc1ccc(cc1)c1c(c2cnccc2)n[nH]c1C
• Title of publication: A regioselective synthesis of 3,4-diaryl-1<i>H</i>-pyrazoles through a 1,3-dipolar cycloaddition of tosylhydrazones and nitroalkenes.
• Authors of publication: García-Mejía, Carlos D; Hernández-Vázquez, Eduardo; Alejandro Ibarra-Hernández, Javier; Tarbuck-Valle, Atl; Ramírez-Apán, María T
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 6205 - 6217
• a: 14.1324 ± 0.0005 Å
• b: 8.3919 ± 0.0003 Å
• c: 11.1269 ± 0.0004 Å
• α: 90°
• β: 103.587 ± 0.001°
• γ: 90°
• Cell volume: 1282.69 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No