Information card for entry 4027230

Structure parameters

• Formula: C22 H19 N3
• Calculated formula: C22 H19 N3
• SMILES: c1(ccc(cc1)c1nn(c2ccccc2)nc1c1ccc(cc1)C)C
• 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: 19.1122 ± 0.0016 Å
• b: 12.5233 ± 0.001 Å
• c: 7.4703 ± 0.0006 Å
• α: 90°
• β: 100.455 ± 0.004°
• γ: 90°
• Cell volume: 1758.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No