Information card for entry 4034751
| 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 |
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https://www.crystallography.net/4034751.html
