Information card for entry 4023086

Structure parameters

• Formula: C8 H8 B F2 N O
• Calculated formula: C8 H8 B F2 N O
• SMILES: F[B]1(Oc2c(C=[N]1C)cccc2)F
• Title of publication: Trifluoromethylation of Salicyl Aldimines
• Authors of publication: Alexander D. Dilman; Dmitry E. Arkhipov; Vitalij V. Levin; Pavel A. Belyakov; Alexander A. Korlyukov; Marina I. Struchkova; Vladimir A. Tartakovsky
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8604 - 8607
• a: 7.2006 ± 0.0007 Å
• b: 6.1942 ± 0.0006 Å
• c: 18.1343 ± 0.0019 Å
• α: 90°
• β: 94.042 ± 0.003°
• γ: 90°
• Cell volume: 806.81 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No