Information card for entry 2017839
Chemical name |
(2<i>S</i>*,4<i>R</i>*)-2-<i>exo</i>-(1-Naphthyl)-7-trifluoromethyl-2,3,4,5- tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
Formula |
C21 H16 F3 N O2 |
Calculated formula |
C21 H16 F3 N O2 |
SMILES |
N12[C@@H](C[C@@H](Cc3cc(OC(F)(F)F)ccc13)O2)c1cccc2ccccc12 |
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 |
7.2209 ± 0.0005 Å |
b |
13.14 ± 0.002 Å |
c |
17.559 ± 0.002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1666 ± 0.3 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
5 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0511 |
Residual factor for significantly intense reflections |
0.0399 |
Weighted residual factors for significantly intense reflections |
0.0809 |
Weighted residual factors for all reflections included in the refinement |
0.0857 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.177 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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