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Information card for entry 4034751
Preview
| Coordinates | 4034751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 N O4 S |
|---|---|
| Calculated formula | C18 H19 N O4 S |
| Title of publication | 1,3-Dioxa-[3,3]-sigmatropic Oxo-Rearrangement of Substituted Allylic Carbamates: Scope and Mechanistic Studies. |
| Authors of publication | Agirre, Maddalen; Henrion, Sylvain; Rivilla, Ivan; Miranda, José I; Cossío, Fernando P; Carboni, Bertrand; Villalgordo, José M; Carreaux, François |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 24 |
| Pages of publication | 14861 - 14881 |
| a | 10.6301 ± 0.0004 Å |
| b | 12.319 ± 0.0003 Å |
| c | 13.3645 ± 0.0005 Å |
| α | 95.356 ± 0.002° |
| β | 92.661 ± 0.003° |
| γ | 96.203 ± 0.002° |
| Cell volume | 1729.44 ± 0.1 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226274 (current) | 2019-11-11 | cif/ Adding structures of 4034751 via cif-deposit CGI script. |
4034751.cif |
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Users of the data should acknowledge the original authors of the
structural data.