Information card for entry 4123250

Structure parameters

• Formula: C9 H14 B F4 N O
• Calculated formula: C9 H14 B F4 N O
• SMILES: O=C1[NH+]2C[C@@H]3CC1C[C@H](C2)C3.[B](F)(F)(F)[F-]
• Title of publication: The Most Reactive Amide As a Transition-State Mimic For cis-trans Interconversion.
• Authors of publication: Komarov, Igor V.; Yanik, Stanislav; Ishchenko, Aleksandr Yu; Davies, John E.; Goodman, Jonathan M.; Kirby, Anthony J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 926 - 930
• a: 7.5632 ± 0.0004 Å
• b: 6.7319 ± 0.0003 Å
• c: 20.566 ± 0.002 Å
• α: 90°
• β: 96.578 ± 0.003°
• γ: 90°
• Cell volume: 1040.22 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No