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Information card for entry 4071857
Preview
Coordinates | 4071857.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H39 B N9 O4 P W |
---|---|
Calculated formula | C26 H39 B N9 O4 P W |
SMILES | [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@]2(OC)N=C(OC)[C@@H]([CH]3=1)C[C@H]2C(=O)CC.N#CC.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@]2(OC)N=C(OC)[C@H]([CH]3=1)C[C@@H]2C(=O)CC.N#CC |
Title of publication | Tungsten-Promoted Diels−Alder Cycloaddition of Pyridines: Dearomatization of 2,6-Dimethoxypyridine Generates a Potent 2-Azadiene Synthon |
Authors of publication | Kosturko, George W.; Graham, Peter M.; Myers, William H.; Smith, Timothy M.; Sabat, Michal; Harman, W. Dean |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 17 |
Pages of publication | 4513 |
a | 11.045 ± 0.001 Å |
b | 13.584 ± 0.001 Å |
c | 20.498 ± 0.003 Å |
α | 90° |
β | 98.111 ± 0.004° |
γ | 90° |
Cell volume | 3044.7 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0671 |
Residual factor for significantly intense reflections | 0.0567 |
Weighted residual factors for significantly intense reflections | 0.1793 |
Weighted residual factors for all reflections included in the refinement | 0.1879 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
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/4071857.html
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Users of the data should acknowledge the original authors of the
structural data.