Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555555
Preview
| Coordinates | 1555555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H26 Cl N O5 S |
|---|---|
| Calculated formula | C33 H26 Cl N O5 S |
| SMILES | C1C2(C(=C(c3ccccc3)OC(=C2)c2ccc(cc2)Cl)c2ccccc2N1S(=O)(=O)c1ccc(cc1)C)C(=O)OC |
| Title of publication | Iron-Catalyzed Radical [2 + 2 + 2] Annulation of Benzene-Linked 1,7-Enynes with Aldehydes: Fused Pyran Compounds. |
| Authors of publication | Lv, Leiyang; Li, Zhiping |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2264 - 2267 |
| a | 10.2049 ± 0.0013 Å |
| b | 23.693 ± 0.002 Å |
| c | 12.5597 ± 0.0016 Å |
| α | 90° |
| β | 107.704 ± 0.013° |
| γ | 90° |
| Cell volume | 2892.9 ± 0.6 Å3 |
| Cell temperature | 180.01 ± 0.1 K |
| Ambient diffraction temperature | 180.01 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.126 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238891 (current) | 2019-11-24 | cif/ Adding structures of 1555555 via cif-deposit CGI script. |
1555555.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.