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Information card for entry 4036558
Preview
Coordinates | 4036558.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H18 O3 |
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Calculated formula | C21 H18 O3 |
SMILES | O=C1C=C[C@@]2(c3ccccc13)[C@H]([C@@H]2C(=O)OCC)c1ccccc1.[C@]12([C@@H]([C@H]1C(=O)OCC)c1ccccc1)c1ccccc1C(=O)C=C2 |
Title of publication | Spirocyclopropanation Reaction of para-Quinone Methides with Sulfonium Salts: The Synthesis of Spirocyclopropanyl para-Dienones. |
Authors of publication | Zhang, Xiang-Zhi; Du, Ji-Yuan; Deng, Yu-Hua; Chu, Wen-Dao; Yan, Xu; Yu, Ke-Yin; Fan, Chun-An |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 6 |
Pages of publication | 2598 - 2606 |
a | 9.0267 ± 0.0009 Å |
b | 11.728 ± 0.0013 Å |
c | 17.0697 ± 0.0019 Å |
α | 94.502 ± 0.009° |
β | 93.203 ± 0.008° |
γ | 109.533 ± 0.01° |
Cell volume | 1691.3 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0776 |
Residual factor for significantly intense reflections | 0.0659 |
Weighted residual factors for significantly intense reflections | 0.1862 |
Weighted residual factors for all reflections included in the refinement | 0.2018 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 1.54184 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/4036558.html
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Users of the data should acknowledge the original authors of the
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