Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551409
Preview
| Coordinates | 1551409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 O2 S |
|---|---|
| Calculated formula | C16 H14 O2 S |
| SMILES | c1ccc(C#C/C=C\2CO[C@@]3([C@H]2CC(=O)C=C3)C)s1 |
| Title of publication | Hydroalkynylative cyclization of 1,6-enynes with terminal alkynes |
| Authors of publication | Teng, Qi; Thirupathi, Nuligonda; Tung, Chen-Ho; Xu, Zhenghu |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 6.8959 ± 0.0003 Å |
| b | 10.2141 ± 0.0004 Å |
| c | 19.1396 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1348.11 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215939 (current) | 2019-06-14 | cif/ Adding structures of 1551408, 1551409 via cif-deposit CGI script. |
1551409.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.