Information card for entry 7120832

Structure parameters

• Formula: C19 H16 Br F N4 O
• Calculated formula: C19 H16 Br F N4 O
• SMILES: Brc1ccc(cc1)c1nnn(c1)[C@@]([C@H](F)C)(C#N)c1ccc(OC)cc1.Brc1ccc(cc1)c1nnn(c1)[C@]([C@@H](F)C)(C#N)c1ccc(OC)cc1
• Title of publication: cis-Specific cyanofluorination of vinyl azides enabled by electron-donor-acceptor complexes: synthesis of α-azido-β-fluoronitriles
• Authors of publication: Wu, Shu-Wei; Liu, Jia-Li; Liu, Feng
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 14.3713 ± 0.0015 Å
• b: 13.0309 ± 0.0013 Å
• c: 11.6849 ± 0.0011 Å
• α: 90°
• β: 112.04 ± 0.003°
• γ: 90°
• Cell volume: 2028.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No