Information card for entry 4034975

Structure parameters

• Formula: C13 H14 F3 N3 O3
• Calculated formula: C13 H14 F3 N3 O3
• SMILES: O(c1c(OC)cc(cc1OC)/C=C/C(N=N#N)C(F)(F)F)C
• Title of publication: Base-Controlled Regiodivergent Azidation of Trifluoromethyl Alkenyl Triflates: Transition-Metal-Free Access to CF₃-Containing Allyl Azides and Alkenyl Azides.
• Authors of publication: Zhao, Yilong; Zhou, Yuhan; Zhang, Chunxia; Li, Dong; Sun, Puhua; Li, Jianzhe; Wang, Huan; Liu, Jianhui; Qu, Jingping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2858 - 2868
• a: 22.0462 ± 0.001 Å
• b: 22.0462 ± 0.001 Å
• c: 12.8478 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6244.5 ± 0.7 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No