Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017063
Preview
Coordinates | 2017063.cif |
---|---|
Structure factors | 2017063.hkl |
Original IUCr paper | HTML |
Chemical name | (2RS,4SR)-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4- epoxynaphtho[1,2-<i>b</i>]azepine |
---|---|
Formula | C20 H16 F N O |
Calculated formula | C20 H16 F N O |
SMILES | N12[C@H](C[C@H](Cc3ccc4ccccc4c13)O2)c1ccc(F)cc1.N12[C@@H](C[C@@H](Cc3ccc4ccccc4c13)O2)c1ccc(F)cc1 |
Title of publication | (2<i>R</i>,4<i>S</i>)-7-Bromo-2-phenyl-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine, (2<i>RS</i>,4<i>SR</i>)-7-bromo-2-(4-chlorophenyl-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine and (2<i>RS</i>,4<i>SR</i>)-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine: hydrogen-bonded structures in two and three dimensions |
Authors of publication | Palma, Alirio; Bahsas, Ali; Yépes, Andrés F.; Cobo, Justo; Hursthouse, Michael B.; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 4 |
Pages of publication | o140 - o145 |
a | 11.3036 ± 0.0004 Å |
b | 12.7585 ± 0.0005 Å |
c | 11.173 ± 0.0003 Å |
α | 90° |
β | 109.137 ± 0.002° |
γ | 90° |
Cell volume | 1522.29 ± 0.09 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0855 |
Residual factor for significantly intense reflections | 0.061 |
Weighted residual factors for significantly intense reflections | 0.1108 |
Weighted residual factors for all reflections included in the refinement | 0.123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017063.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.