Information card for entry 4027227

Structure parameters

• Formula: C28 H26 N4 O2
• Calculated formula: C28 H26 N4 O2
• SMILES: c1(ccc(cc1)OC)/C(=N/Nc1ccccc1)/C(=N\Nc1ccccc1)c1ccc(cc1)OC
• Title of publication: Copper(II)-Catalyzed Aerobic Oxidative Synthesis of Substituted 1,2,3- and 1,2,4-Triazoles from Bisarylhydrazones via C-H Functionalization/C-C/N-N/C-N Bonds Formation
• Authors of publication: Murali Mohan Guru; Tharmalingam Punniyamurthy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5063 - 5073
• a: 12.7013 ± 0.0016 Å
• b: 13.3293 ± 0.0016 Å
• c: 15.6503 ± 0.0019 Å
• α: 90°
• β: 106.462 ± 0.007°
• γ: 90°
• Cell volume: 2541 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2668
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No