Information card for entry 2017012
Chemical name |
7-chloro-4-hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine |
Formula |
C12 H14 Cl N O |
Calculated formula |
C12 H14 Cl N O |
SMILES |
Clc1cc2C[C@@H](O)C[C@H](Nc2cc1)C=C.Clc1cc2C[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 |
11.085 ± 0.0007 Å |
b |
7.4214 ± 0.001 Å |
c |
13.4588 ± 0.0011 Å |
α |
90° |
β |
94.721 ± 0.008° |
γ |
90° |
Cell volume |
1103.45 ± 0.19 Å3 |
Cell temperature |
120 ± 1 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 |
0.0931 |
Residual factor for significantly intense reflections |
0.0509 |
Weighted residual factors for significantly intense reflections |
0.1136 |
Weighted residual factors for all reflections included in the refinement |
0.1413 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.124 |
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/2017012.html