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Information card for entry 7155553
Preview
| Coordinates | 7155553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 O5 |
|---|---|
| Calculated formula | C20 H20 O5 |
| SMILES | O1C([C@H](c2c1cc1OCOc1c2)/C=C/c1ccc(cc1)C)(CO)CO |
| Title of publication | Enantioselective [4 + 1] cycloaddition of ortho-quinone methides and bromomalonates under phase-transfer catalysis. |
| Authors of publication | Lian, Xiao-Lei; Adili, Alafate; Liu, Bin; Tao, Zhong-Lin; Han, Zhi-Yong |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2017 |
| Journal volume | 15 |
| Journal issue | 17 |
| Pages of publication | 3670 - 3673 |
| a | 5.6783 ± 0.0002 Å |
| b | 18.1808 ± 0.0007 Å |
| c | 34.1983 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3530.5 ± 0.2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155553.cif |
| 196500 | 2017-05-06 | cif/ Updating files of 7155553 Original log message: Adding full bibliography for 7155553.cif. |
7155553.cif |
| 195232 | 2017-04-06 | cif/ Adding structures of 7155553 via cif-deposit CGI script. |
7155553.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.