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Information card for entry 4131520
Preview
Coordinates | 4131520.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H22 O3 |
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Calculated formula | C13 H22 O3 |
SMILES | O1[C@@]23[C@](O)(CCC3)CC[C@@](O)([C@@]12C)C(C)C.O1[C@]23[C@](O)(CC[C@](O)([C@]12C)C(C)C)CCC3 |
Title of publication | Synthesis of Highly Oxygenated Carbocycles by Stereoselective Coupling of Alkynes to 1,3- and 1,4-Dicarbonyl Systems. |
Authors of publication | Kier, Matthew J.; Leon, Robert M.; O'Rourke, Natasha F; Rheingold, Arnold L.; Micalizio, Glenn C. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 36 |
Pages of publication | 12374 - 12377 |
a | 8.5418 ± 0.0003 Å |
b | 11.8408 ± 0.0005 Å |
c | 14.1682 ± 0.0006 Å |
α | 104.764 ± 0.003° |
β | 105.21 ± 0.002° |
γ | 107.082 ± 0.002° |
Cell volume | 1233.26 ± 0.09 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.05 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1199 |
Weighted residual factors for all reflections included in the refinement | 0.1267 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4131520.html
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Users of the data should acknowledge the original authors of the
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