Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553128
Preview
| Coordinates | 1553128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H21 N O3 |
|---|---|
| Calculated formula | C17 H21 N O3 |
| SMILES | c12c(C(C(=O)N1CCCC=C)(CCC(=O)O)C)cccc2 |
| Title of publication | Pd-catalyzed Heck cyclization and in situ hydrocarboxylation or hydromethenylation via a hydrogen borrowing strategy |
| Authors of publication | Liu, Xianglei; Gu, Zhenhua |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | 778 |
| a | 8.6808 ± 0.0008 Å |
| b | 8.9707 ± 0.0006 Å |
| c | 11.2873 ± 0.001 Å |
| α | 104.818 ± 0.006° |
| β | 112.003 ± 0.008° |
| γ | 92.742 ± 0.006° |
| Cell volume | 777.67 ± 0.13 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1606 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1553128.cif |
| 233619 | 2019-11-23 | cif/ Adding structures of 1553128 via cif-deposit CGI script. |
1553128.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.