Information card for entry 1576057

Structure parameters

• Chemical name: 1-(1,1-difluoro-2-(3,4,5-trimethoxyphenyl)ethyl)-1H-benzo[d][1,2,3]triazole
• Formula: C17 H17 F2 N3 O3
• Calculated formula: C17 H17 F2 N3 O3
• Title of publication: Diselenide-Enabled Photocatalytic Hydroazolation of gem-Difluoroalkenes
• Authors of publication: Abd El-Gaber, Mohammed K.; Herrick, Ryan; Sudhakar, Pranaya; Rana, Ashutosh; Roach, Brent A.; Dick, Jeffrey E.; Altman, Ryan A.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 13.662 ± 0.005 Å
• b: 5.521 ± 0.002 Å
• c: 21.611 ± 0.007 Å
• α: 90°
• β: 97.246 ± 0.01°
• γ: 90°
• Cell volume: 1617.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No