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Information card for entry 4028603
Preview
Coordinates | 4028603.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H16 Br F3 O2 |
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Calculated formula | C16 H16 Br F3 O2 |
SMILES | Brc1ccc(C2=C[C@@H]([C@@H](C(=O)O2)CCCC)C(F)(F)F)cc1 |
Title of publication | Stereospecific Asymmetric N-Heterocyclic Carbene (NHC)-Catalyzed Redox Synthesis of Trifluoromethyl Dihydropyranones and Mechanistic Insights |
Authors of publication | Alyn T. Davies; James E. Taylor; James Douglas; Christopher J. Collett; Louis C. Morrill; Charlene Fallan; Alexandra M. Z. Slawin; Gwydion Churchill; Andrew D. Smith |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 9243 - 9257 |
a | 11.462 ± 0.006 Å |
b | 5.423 ± 0.003 Å |
c | 12.416 ± 0.005 Å |
α | 90° |
β | 101.315 ± 0.013° |
γ | 90° |
Cell volume | 756.8 ± 0.7 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for all reflections included in the refinement | 0.1091 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.805 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4028603.html
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