Information card for entry 2222303
Chemical name |
Diethyl <i>trans</i>-2,5-bis(4-methoxybenzylsulfanyl)-1,4-dimethyl- 3,6-dioxopiperazine-2,5-carboxylate |
Formula |
C28 H34 N2 O8 S2 |
Calculated formula |
C28 H34 N2 O8 S2 |
SMILES |
CCOC(=O)[C@]1(SCc2ccc(cc2)OC)C(=O)N(C)[C@@](C(=O)N1C)(SCc1ccc(cc1)OC)C(=O)OCC |
Title of publication |
Diethyl <i>trans</i>-2,5-bis(4-methoxybenzylsulfanyl)-1,4-dimethyl-3,6-dioxopiperazine-2,5-carboxylate |
Authors of publication |
Polaske, Nathan W.; Nichol, Gary S.; Olenyuk, Bogdan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
7 |
Pages of publication |
o1583 - o1584 |
a |
11.29 ± 0.002 Å |
b |
8.2259 ± 0.0016 Å |
c |
16.593 ± 0.003 Å |
α |
90° |
β |
109.704 ± 0.003° |
γ |
90° |
Cell volume |
1450.8 ± 0.5 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0526 |
Residual factor for significantly intense reflections |
0.0357 |
Weighted residual factors for significantly intense reflections |
0.0834 |
Weighted residual factors for all reflections included in the refinement |
0.0916 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.029 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2222303.html