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Information card for entry 7113330
Preview
Coordinates | 7113330.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6-hydroxy-6,7a-dimethyl-5-phenylhexahydrocyclopenta[b]pyran-7(2H)-one |
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Formula | C16 H20 O3 |
Calculated formula | C16 H20 O3 |
SMILES | O1CCC[C@@H]2[C@H]([C@](O)(C(=O)[C@]12C)C)c1ccccc1.O1CCC[C@H]2[C@@H]([C@@](O)(C(=O)[C@@]12C)C)c1ccccc1 |
Title of publication | ?-Hydroxycyclopentanones via one-pot oxidation of the trimethylaluminum-mediated Nazarov reaction with triplet oxygen |
Authors of publication | Yonghoon Kwon; Owen Scadeng; Robert McDonald; F. G. West |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 5558 |
a | 22.516 ± 0.0006 Å |
b | 5.6843 ± 0.0002 Å |
c | 21.2628 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2721.38 ± 0.14 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.048 |
Residual factor for significantly intense reflections | 0.0459 |
Weighted residual factors for significantly intense reflections | 0.1139 |
Weighted residual factors for all reflections included in the refinement | 0.1159 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7113330.html
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