Information card for entry 2017304
Chemical name |
(2<i>RS</i>,4<i>SR</i>)-2-<i>exo</i>-(5-methyl-2-thienyl)-2,3,4,5- tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
Formula |
C15 H15 N O S |
Calculated formula |
C15 H15 N O S |
SMILES |
N12[C@@H](C[C@@H](Cc3ccccc13)O2)c1sc(cc1)C.N12[C@H](C[C@H](Cc3ccccc13)O2)c1sc(cc1)C |
Title of publication |
Different hydrogen-bonded structures in three 2-thienyl-substituted tetrahydro-1,4-epoxy-1-benzazepines |
Authors of publication |
Blanco, Maria C.; Palma, Alirio; Bahsas, Ali; Cobo, Justo; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
9 |
Pages of publication |
o487 - o491 |
a |
8.3789 ± 0.0012 Å |
b |
9.6964 ± 0.0014 Å |
c |
30.952 ± 0.004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2514.7 ± 0.6 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
5 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.1127 |
Residual factor for significantly intense reflections |
0.0503 |
Weighted residual factors for significantly intense reflections |
0.0964 |
Weighted residual factors for all reflections included in the refinement |
0.1213 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.064 |
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/2017304.html