Information card for entry 2017837
Chemical name |
(2<i>S</i>*,4<i>R</i>*)-2-<i>exo</i>-(1-Naphthyl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine |
Formula |
C20 H17 N O |
Calculated formula |
C20 H17 N O |
SMILES |
c1ccc2c(c1)C[C@H]1ON2[C@@H](C1)c1cccc2c1cccc2 |
Title of publication |
Four 1-naphthyl-substituted tetrahydro-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in one, two and three dimensions |
Authors of publication |
Sanabria, Carlos M.; Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
11 |
Pages of publication |
o540 - o546 |
a |
8.974 ± 0.004 Å |
b |
7.1817 ± 0.0008 Å |
c |
22.718 ± 0.009 Å |
α |
90° |
β |
95.39 ± 0.03° |
γ |
90° |
Cell volume |
1457.7 ± 0.9 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 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 |
0.0602 |
Residual factor for significantly intense reflections |
0.0459 |
Weighted residual factors for significantly intense reflections |
0.0927 |
Weighted residual factors for all reflections included in the refinement |
0.0986 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.144 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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