Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557115
Preview
| Coordinates | 1557115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H26 O2 |
|---|---|
| Calculated formula | C33 H26 O2 |
| SMILES | O=C1[C@@]2(C(=C3[C@]1([C@H](c1c2cccc1)[C@@H]1C(=C3c2ccccc2)C=CC(=O)C1)C)c1ccccc1)C |
| Title of publication | Catalytic asymmetric multiple dearomatizations of phenols enabled by a cascade 1,8-addition and Diels–Alder reaction |
| Authors of publication | Liu, Xihong; Zhang, Jingying; Bai, Lutao; Wang, Linqing; Yang, Dongxu; Wang, Rui |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 671 - 676 |
| a | 11.3659 ± 0.0004 Å |
| b | 11.9259 ± 0.0004 Å |
| c | 17.9314 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2430.58 ± 0.14 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153.01 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557115.cif |
| 257429 | 2020-10-06 | cif/ Updating files of 1557115 Original log message: Adding full bibliography for 1557115.cif. |
1557115.cif |
| 247103 | 2020-01-23 | cif/ Adding structures of 1557115 via cif-deposit CGI script. |
1557115.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.