Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554838
Preview
| Coordinates | 1554838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O2 |
|---|---|
| Calculated formula | C18 H18 O2 |
| SMILES | O=C(OC1Cc2c(cccc2)CC1)c1ccc(cc1)C |
| Title of publication | Monocarboxylation and intramolecular coupling of butenylated arenes via palladium-catalyzed C-H activation process. |
| Authors of publication | Liu, Rui; Lu, Ze-Hai; Hu, Xiao-Hui; Li, Jun-Li; Yang, Xian-Jin |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1489 - 1492 |
| a | 14.026 ± 0.0015 Å |
| b | 8.7035 ± 0.0009 Å |
| c | 12.0599 ± 0.0012 Å |
| α | 90° |
| β | 104.008 ± 0.002° |
| γ | 90° |
| Cell volume | 1428.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0777 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1554838.cif |
| 238146 | 2019-11-24 | cif/ Adding structures of 1554838 via cif-deposit CGI script. |
1554838.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.