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Information card for entry 4029915
Preview
Coordinates | 4029915.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H16 O4 |
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Calculated formula | C16 H16 O4 |
SMILES | O=c1oc2c(c3O[C@H]4OCCCC[C@@H]4Cc13)cccc2.O=c1oc2c(c3O[C@@H]4OCCCC[C@H]4Cc13)cccc2 |
Title of publication | Cascade Michael Addition/Cycloketalization of Cyclic 1,3-Dicarbonyl Compounds: Important Role of the Tethered Alcohol of α,β-Unsaturated Carbonyl Compounds on Reaction Rate and Regioselectivity. |
Authors of publication | Yao, Hongliang; Song, Liyan; Liu, Yuan; Tong, Rongbiao |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 18 |
Pages of publication | 8774 - 8785 |
a | 7.73155 ± 0.00006 Å |
b | 24.5151 ± 0.0002 Å |
c | 13.61877 ± 0.0001 Å |
α | 90° |
β | 91.9617 ± 0.0007° |
γ | 90° |
Cell volume | 2579.79 ± 0.03 Å3 |
Cell temperature | 99.9 ± 0.2 K |
Ambient diffraction temperature | 99.9 ± 0.2 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 | 0.0357 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0812 |
Weighted residual factors for all reflections included in the refinement | 0.083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.5418 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/4029915.html
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