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Information card for entry 4033935
Preview
Coordinates | 4033935.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H22 O2 |
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Calculated formula | C15 H22 O2 |
SMILES | c1cc(ccc1[C@H]1C[C@H](CCO1)O)C(C)(C)C.c1cc(ccc1[C@@H]1C[C@@H](CCO1)O)C(C)(C)C |
Title of publication | Metal-Free Brønsted Acid-Catalyzed Rearrangement of δ-Hydroxyalkynones to 2,3-Dihydro-4 H-pyran-4-ones: Total Synthesis of Obolactone and a Catechol Pyran Isolated from Plectranthus sylvestris. |
Authors of publication | Gholap, Sachin P.; Jangid, Dashrath; Fernandes, Rodney A. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 6 |
Pages of publication | 3537 - 3551 |
a | 21.409 ± 0.003 Å |
b | 5.8925 ± 0.0006 Å |
c | 10.5126 ± 0.0013 Å |
α | 90° |
β | 98.052 ± 0.012° |
γ | 90° |
Cell volume | 1313.1 ± 0.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0976 |
Residual factor for significantly intense reflections | 0.0763 |
Weighted residual factors for significantly intense reflections | 0.1872 |
Weighted residual factors for all reflections included in the refinement | 0.2067 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4033935.html
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