Information card for entry 4026660

Structure parameters

• Formula: C16 H23 N3 O
• Calculated formula: C16 H23 N3 O
• SMILES: n1nn(CC(O)CCCCCC)cc1c1ccccc1
• 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: 10.03 ± 0.006 Å
• b: 19.181 ± 0.012 Å
• c: 8.34 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1604.5 ± 1.7 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No