Information card for entry 2234752
Chemical name |
Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
Formula |
C20 H22 N2 O3 |
Calculated formula |
C20 H22 N2 O3 |
SMILES |
O(CC)C(=O)[C@@H]1NC(=O)C[C@H](N[C@H]1c1ccccc1)c1ccccc1.O(CC)C(=O)[C@H]1NC(=O)C[C@@H](N[C@@H]1c1ccccc1)c1ccccc1 |
Title of publication |
Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
Authors of publication |
Jagadeesan, G.; Sethusankar, K.; Selvakumar, P.; Thennarasu, S.; Mandal, A. B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
5 |
Pages of publication |
o1525 - o1526 |
a |
9.5352 ± 0.0003 Å |
b |
14.8809 ± 0.0004 Å |
c |
15.08 ± 0.0004 Å |
α |
61.65 ± 0.001° |
β |
82.153 ± 0.002° |
γ |
71.344 ± 0.002° |
Cell volume |
1783.86 ± 0.09 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0867 |
Residual factor for significantly intense reflections |
0.0517 |
Weighted residual factors for significantly intense reflections |
0.1583 |
Weighted residual factors for all reflections included in the refinement |
0.1808 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.154 |
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/2234752.html