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Information card for entry 4038347
Preview
| Coordinates | 4038347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H29 Br N2 O3 S |
|---|---|
| Calculated formula | C23 H29 Br N2 O3 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 | 12.7711 ± 0.0008 Å |
| b | 11.491 ± 0.0007 Å |
| c | 16.0665 ± 0.001 Å |
| α | 90° |
| β | 101.628 ± 0.002° |
| γ | 90° |
| Cell volume | 2309.4 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251992 (current) | 2020-05-13 | cif/ Adding structures of 4038347 via cif-deposit CGI script. |
4038347.cif |
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Users of the data should acknowledge the original authors of the
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