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Information card for entry 1507406
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1507406.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H28 O9 |
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Calculated formula | C22 H28 O9 |
SMILES | O=C1[C@H]2[C@@H](C=C[C@H]3CC(CC[C@@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC.O=C1[C@@H]2[C@H](C=C[C@@H]3CC(CC[C@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC |
Title of publication | Comparative effects of conjugated and deconjugated isomeric enones on the transannular Diels-Alder reaction. |
Authors of publication | Caussanel, Franck; Deslongchamps, Pierre; Dory, Yves L. |
Journal of publication | Organic letters |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 25 |
Pages of publication | 4799 - 4802 |
a | 9.5871 ± 0.0015 Å |
b | 21.16 ± 0.004 Å |
c | 11.2517 ± 0.0016 Å |
α | 90° |
β | 90.709 ± 0.012° |
γ | 90° |
Cell volume | 2282.4 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0504 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1168 |
Weighted residual factors for all reflections included in the refinement | 0.1202 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
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/1507406.html
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Users of the data should acknowledge the original authors of the
structural data.