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Information card for entry 4071858
Preview
| Coordinates | 4071858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H31 B N9 O3 P W |
|---|---|
| Calculated formula | C22 H31 B N9 O3 P W |
| SMILES | [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H]2C(OC)=N[C@](OC)([CH]3=1)[C@@H](C2)C#N.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@H]2C(OC)=N[C@@](OC)([CH]3=1)[C@H](C2)C#N |
| 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 | 10.8727 ± 0.0009 Å |
| b | 11.1879 ± 0.001 Å |
| c | 25.721 ± 0.002 Å |
| α | 97.74 ± 0.002° |
| β | 101.899 ± 0.002° |
| γ | 95.114 ± 0.002° |
| Cell volume | 3011.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1288 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.1993 |
| Weighted residual factors for all reflections included in the refinement | 0.2187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178607 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18. |
4071858.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071858.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071858.cif |
| 44082 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071858 via cif-deposit CGI script. |
4071858.cif |
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Users of the data should acknowledge the original authors of the
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