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Information card for entry 4025145
Preview
Coordinates | 4025145.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H18 O4 |
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Calculated formula | C19 H18 O4 |
SMILES | O=C1c2ccccc2[C@@H](O)[C@@H](C1)C(=O)c1c(OCC)cccc1.O=C1c2ccccc2[C@H](O)[C@H](C1)C(=O)c1c(OCC)cccc1 |
Title of publication | Diastereoselective Synthesis of 4-Hydroxytetralones via a Cascade Stetter-Aldol Reaction Catalyzed by N-Heterocyclic Carbenes |
Authors of publication | Fang-Gang Sun; Xue-Liang Huang; Song Ye |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 273 - 276 |
a | 8.08 ± 0.0016 Å |
b | 10.047 ± 0.002 Å |
c | 10.705 ± 0.002 Å |
α | 82.35 ± 0.03° |
β | 71.77 ± 0.03° |
γ | 66.66 ± 0.03° |
Cell volume | 757.8 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 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 | 0.0476 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1158 |
Weighted residual factors for all reflections included in the refinement | 0.1173 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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