Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1564697
Preview
| Coordinates | 1564697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 O5 |
|---|---|
| Calculated formula | C15 H16 O5 |
| SMILES | C1Oc2ccccc2C1(/C(=C\C(=O)OC)C)C(=O)OC |
| Title of publication | Development of an enolate alkynylation approach towards the synthesis of the taiwanschirin natural products |
| Authors of publication | Haughey, Maxwell B.; Christensen, Kirsten E.; Poole, Darren L.; Donohoe, Timothy J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 14.0413 ± 0.0003 Å |
| b | 7.0334 ± 0.0002 Å |
| c | 27.4163 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2707.58 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for all reflections | 0.095 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9983 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269219 (current) | 2021-09-21 | cif/ Adding structures of 1564697 via cif-deposit CGI script. |
1564697.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.