Information card for entry 4026661

Structure parameters

• Formula: C22 H19 N3 O
• Calculated formula: C22 H19 N3 O
• SMILES: n1nn(cc1c1ccccc1)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.n1nn(cc1c1ccccc1)[C@H](c1ccccc1)[C@H](O)c1ccccc1
• Title of publication: Multicomponent Click Synthesis of 1,2,3-Triazoles from Epoxides in Water Catalyzed by Copper Nanoparticles on Activated Carbon
• Authors of publication: Francisco Alonso; Yanina Moglie; Gabriel Radivoy; Miguel Yus
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8394 - 8405
• a: 16.039 ± 0.004 Å
• b: 5.6742 ± 0.0014 Å
• c: 19.697 ± 0.005 Å
• α: 90°
• β: 90.295 ± 0.004°
• γ: 90°
• Cell volume: 1792.6 ± 0.8 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2349
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No