Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038345
Preview
| Coordinates | 4038345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H25 N O4 S |
|---|---|
| Calculated formula | C24 H25 N O4 S |
| Title of publication | A rearrangement of 3-hydroxyazetidines into 2-oxazolines. |
| Authors of publication | Ruggeri, Michele; Dombrowski, Amanda W.; Djuric, Stevan W.; Baxendale, Ian R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 10.9761 ± 0.0008 Å |
| b | 11.2566 ± 0.0008 Å |
| c | 17.267 ± 0.0013 Å |
| α | 90° |
| β | 98.209 ± 0.002° |
| γ | 90° |
| Cell volume | 2111.5 ± 0.3 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251990 (current) | 2020-05-13 | cif/ Adding structures of 4038345 via cif-deposit CGI script. |
4038345.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.