Information card for entry 1564830

Structure parameters

• Formula: C27 H38 B F4 N O
• Calculated formula: C27 H38 B F4 N O
• SMILES: [B](F)(F)(F)[F-].o1c2c([n+](c3c(C(C)C)cccc3C(C)C)c1)cc(cc2C(C)(C)C)C(C)(C)C
• Title of publication: Deprotonation of Benzoxazolium Salt: Trapping of a Radical-Cation Intermediate
• Authors of publication: Klementyeva, S.V.; Abramov, P.A.; Somov, N.V.; Dudkina, Yu.B.; Budnikova, Yu.H.; sky, A.I.
• Journal of publication: Organic Letters
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 946 - 950
• a: 10.0842 ± 0.0011 Å
• b: 11.2186 ± 0.0011 Å
• c: 14.1105 ± 0.001 Å
• α: 72.875 ± 0.008°
• β: 83.039 ± 0.007°
• γ: 63.876 ± 0.01°
• Cell volume: 1369.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1868
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No