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Information card for entry 4029917
Preview
Coordinates | 4029917.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H14 O6 |
---|---|
Calculated formula | C14 H14 O6 |
SMILES | O1[C@]2(Oc3c([C@H]4[C@@H]2C(=O)OC4)c(=O)oc(c3)C)CCC1.O1[C@@]2(Oc3c([C@@H]4[C@H]2C(=O)OC4)c(=O)oc(c3)C)CCC1 |
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 | 13.2824 ± 0.0003 Å |
b | 9.79556 ± 0.00019 Å |
c | 9.33453 ± 0.00016 Å |
α | 90° |
β | 94.5724 ± 0.0016° |
γ | 90° |
Cell volume | 1210.64 ± 0.04 Å3 |
Cell temperature | 99.96 ± 0.17 K |
Ambient diffraction temperature | 99.96 ± 0.17 K |
Number of distinct elements | 3 |
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 | 0.0418 |
Residual factor for significantly intense reflections | 0.0317 |
Weighted residual factors for significantly intense reflections | 0.0758 |
Weighted residual factors for all reflections included in the refinement | 0.0793 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
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/4029917.html
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structural data.