Information card for entry 7131791

Structure parameters

• Chemical name: (4-methoxyphenyl)(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)methanone
• Formula: C17 H15 N3 O2
• Calculated formula: C17 H15 N3 O2
• SMILES: O=C(n1nnc(c1)c1ccc(cc1)C)c1ccc(OC)cc1
• Title of publication: N-Acyl-1,2,3-triazoles – key intermediates in denitrogenative transformations
• Authors of publication: Motornov, Vladimir; Pohl, Radek; Klepetarova, Blanka; Beier, Petr
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 8.1806 ± 0.0006 Å
• b: 9.0341 ± 0.0006 Å
• c: 11.2117 ± 0.0008 Å
• α: 93.215 ± 0.002°
• β: 106.075 ± 0.002°
• γ: 113.593 ± 0.0019°
• Cell volume: 716.41 ± 0.09 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No