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Information card for entry 4037286
Preview
Coordinates | 4037286.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H24 O4 |
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Calculated formula | C19 H24 O4 |
SMILES | O([C@@H]1[C@H]2OC(=O)CCCCCCC#CC(=C)C1=CCC2)C(=O)C.O([C@H]1[C@@H]2OC(=O)CCCCCCC#CC(=C)C1=CCC2)C(=O)C |
Title of publication | Synthesis of a 1,3-Bridged Macrobicyclic Enyne via Chemoselective Cycloisomerization Using Palladium-Catalyzed Alkyne-Alkyne Coupling. |
Authors of publication | Trost, Barry M.; Masters, James T.; Le Vaillant, Franck; Lumb, Jean-Philip |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 20 |
Pages of publication | 10023 - 10028 |
a | 8.7733 ± 0.0011 Å |
b | 14.7716 ± 0.0019 Å |
c | 13.7797 ± 0.0018 Å |
α | 90° |
β | 106.983 ± 0.002° |
γ | 90° |
Cell volume | 1707.9 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0513 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.0829 |
Weighted residual factors for all reflections included in the refinement | 0.0907 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/4037286.html
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