Information card for entry 1558827
| Formula |
C17 H21 N3 O4 S2 |
| Calculated formula |
C17 H21 N3 O4 S2 |
| SMILES |
c1ccccc1COC(=O)NC1(CSC1)C(=O)NC1(CSC1)C(=O)NC |
| Title of publication |
Conformation control through concurrent N–H···S and N–H···O=C hydrogen bonding and hyperconjugation effects |
| Authors of publication |
Imani, Zeynab; Mundlapati, V. Rao; Goldsztejn, Gildas; Brenner, Valerie; Gloaguen, Eric; Guillot, Régis; Baltaze, Jean-Pierre; Le Barbu-Debus, Katia; Robin, Sylvie; Zehnacker, Anne; MONS, Michel; Aitken, David J. |
| Journal of publication |
Chemical Science |
| Year of publication |
2020 |
| a |
11.823 ± 0.011 Å |
| b |
14.91 ± 0.02 Å |
| c |
17.77 ± 0.03 Å |
| α |
66.73 ± 0.06° |
| β |
84.29 ± 0.05° |
| γ |
75.73 ± 0.05° |
| Cell volume |
2789 ± 7 Å3 |
| Cell temperature |
100 ± 1 K |
| Ambient diffraction temperature |
100 ± 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 |
0.0743 |
| Residual factor for significantly intense reflections |
0.0605 |
| Weighted residual factors for significantly intense reflections |
0.1656 |
| Weighted residual factors for all reflections included in the refinement |
0.1779 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.045 |
| Diffraction radiation probe |
neutron |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1558827.html
