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Information card for entry 4122670
Preview
Coordinates | 4122670.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H30 B F4 N O2 |
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Calculated formula | C27 H30 B F4 N O2 |
SMILES | C1CCC[N+]1=CC(c1ccccc1)C(c1ccc(cc1)OC)c1ccc(cc1)OC.[B](F)(F)(F)[F-] |
Title of publication | Structures and Reactivities of 2-Trityl- and 2-(Triphenylsilyl)pyrrolidine-Derived Enamines: Evidence for Negative Hyperconjugation with the Trityl Group. |
Authors of publication | Erdmann, Hannes; An, Feng; Mayer, Peter; Ofial, Armin R.; Lakhdar, Sami; Mayr, Herbert |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 40 |
Pages of publication | 14263 |
a | 9.1164 ± 0.0006 Å |
b | 27.1275 ± 0.0016 Å |
c | 9.9782 ± 0.0006 Å |
α | 90° |
β | 100.629 ± 0.002° |
γ | 90° |
Cell volume | 2425.3 ± 0.3 Å3 |
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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0603 |
Residual factor for significantly intense reflections | 0.0452 |
Weighted residual factors for significantly intense reflections | 0.1041 |
Weighted residual factors for all reflections included in the refinement | 0.1123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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