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Information card for entry 7156938
Preview
Coordinates | 7156938.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H50 B F24 N2 Na O8 |
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Calculated formula | C62 H50 B F24 N2 Na O8 |
SMILES | c1ccccc1CNC(=O)[C@H]1C(=C)[O]2CC[O]3CC[O]4[C@@H]5C(=C)[O]6CC[O]7CC[O]1[Na]23467[O]=C5NCc1ccccc1.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccccc1CNC(=O)[C@@H]1C(=C)[O]2CC[O]3CC[O]4[C@H]5C(=C)[O]6CC[O]7CC[O]1[Na]23467[O]=C5NCc1ccccc1.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
Title of publication | Stereoselective deconjugation of macrocyclic α,β-unsaturated esters by sequential amidation and olefin transposition: application to enantioselective phase-transfer catalysis. |
Authors of publication | Homberg, Alexandre; Hrdina, Radim; Vishe, Mahesh; Guénée, Laure; Lacour, Jérôme |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2019 |
Journal volume | 17 |
Journal issue | 28 |
Pages of publication | 6905 - 6910 |
a | 17.7333 ± 0.0003 Å |
b | 20.112 ± 0.0003 Å |
c | 18.2281 ± 0.0003 Å |
α | 90° |
β | 93.8737 ± 0.0013° |
γ | 90° |
Cell volume | 6486.24 ± 0.18 Å3 |
Cell temperature | 180.05 ± 0.1 K |
Ambient diffraction temperature | 180.05 ± 0.1 K |
Number of distinct elements | 7 |
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 | 0.082 |
Residual factor for significantly intense reflections | 0.0747 |
Weighted residual factors for significantly intense reflections | 0.207 |
Weighted residual factors for all reflections included in the refinement | 0.2163 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7156938.html
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