Information card for entry 4026662

Structure parameters

• Formula: C17 H17 N3 O3 S
• Calculated formula: C17 H17 N3 O3 S
• SMILES: n1nn(cc1c1ccccc1)[C@@H](c1ccccc1)COS(=O)(=O)C
• 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: 8.6956 ± 0.0015 Å
• b: 5.5642 ± 0.0009 Å
• c: 17.425 ± 0.003 Å
• α: 90°
• β: 92.439 ± 0.004°
• γ: 90°
• Cell volume: 842.3 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No