Information card for entry 2020475
Chemical name |
(2<i>SR</i>,4<i>RS</i>)-8,9-Dimethyl-2-(naphthalen-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
Formula |
C22 H21 N O |
Calculated formula |
C22 H21 N O |
SMILES |
N12O[C@@H](C[C@H]1c1cccc3ccccc13)Cc1c(ccc(C)c21)C |
Title of publication |
Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity |
Authors of publication |
Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2016 |
Journal volume |
72 |
Journal issue |
5 |
Pages of publication |
363 - 372 |
a |
7.2201 ± 0.0002 Å |
b |
7.8128 ± 0.0003 Å |
c |
14.7409 ± 0.0005 Å |
α |
90° |
β |
93.69 ± 0.002° |
γ |
90° |
Cell volume |
829.8 ± 0.05 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0355 |
Residual factor for significantly intense reflections |
0.0333 |
Weighted residual factors for significantly intense reflections |
0.09 |
Weighted residual factors for all reflections included in the refinement |
0.0919 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.038 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2020475.html