Information card for entry 2017011
Chemical name |
7-fluoro-4-hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine |
Formula |
C12 H14 F N O |
Calculated formula |
C12 H14 F N O |
SMILES |
Fc1cc2C[C@@H](O)C[C@H](Nc2cc1)C=C.Fc1cc2C[C@H](O)C[C@@H](Nc2cc1)C=C |
Title of publication |
4-Hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine and its 7-fluoro and 7-chloro analogues are isomorphous but not strictly isostructural |
Authors of publication |
Acosta, Lina M.; Bahsas, Ali; Palma, Alirio; Cobo, Justo; Hursthouse, Michael B.; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
3 |
Pages of publication |
o92 - o96 |
a |
10.5258 ± 0.0013 Å |
b |
7.4501 ± 0.0013 Å |
c |
13.251 ± 0.002 Å |
α |
90° |
β |
93.441 ± 0.002° |
γ |
90° |
Cell volume |
1037.2 ± 0.3 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0784 |
Residual factor for significantly intense reflections |
0.0561 |
Weighted residual factors for significantly intense reflections |
0.1017 |
Weighted residual factors for all reflections included in the refinement |
0.1128 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.097 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2017011.html