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Information card for entry 4121730
Preview
Coordinates | 4121730.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | BJL3 |
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Chemical name | compound-5u |
Formula | C20 H27 N O5 |
Calculated formula | C20 H27 N O5 |
SMILES | C1(CCCCC1)[C@@H]([C@@H]1CCCC[C@@H]1OC(=O)c1ccc(cc1)N(=O)=O)O.C1(CCCCC1)[C@H]([C@H]1CCCC[C@H]1OC(=O)c1ccc(cc1)N(=O)=O)O |
Title of publication | Iridium-catalyzed regioselective silylation of secondary alkyl C-h bonds for the synthesis of 1,3-diols. |
Authors of publication | Li, Bijie; Driess, Matthias; Hartwig, John F. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 18 |
Pages of publication | 6586 - 6589 |
a | 16.3011 ± 0.0003 Å |
b | 7.747 ± 0.0001 Å |
c | 14.8991 ± 0.0003 Å |
α | 90° |
β | 101.33 ± 0.001° |
γ | 90° |
Cell volume | 1844.86 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0405 |
Residual factor for significantly intense reflections | 0.0357 |
Weighted residual factors for significantly intense reflections | 0.0836 |
Weighted residual factors for all reflections included in the refinement | 0.0869 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4121730.html
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