Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2003503
Preview
Coordinates | 2003503.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Ethyl 3-(4-chlorophényl)-3a-méthyl- 5-phényl-3,3a,4,11-tétrahydro-3H-[1,2,4] triazolo [4,3-a] [1,5] benzodiazépine |
---|---|
Formula | C26 H23 Cl N4 O2 |
Calculated formula | C26 H23 Cl N4 O2 |
SMILES | CCOC(=O)C1=NN(C2(N1c1ccccc1N=C(C2)c1ccccc1)C)c1ccc(cc1)Cl |
Title of publication | Ethyl 3-(4-Chlorophényl)-3a-méthyl-5-phényl-3,3a,4,11-tétrahydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazépine-1-carboxylate, C~26~H~23~ClN~4~O~2~ |
Authors of publication | Chiaroni, A.; Riche, C.; Baouid, A.; Benharref, A.; Hasnaoui, A.; Lavergne, J.-P. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1995 |
Journal volume | 51 |
Journal issue | 5 |
Pages of publication | 961 - 963 |
a | 10.207 ± 0.008 Å |
b | 26.978 ± 0.012 Å |
c | 8.744 ± 0.006 Å |
α | 90° |
β | 106.96 ± 0.03° |
γ | 90° |
Cell volume | 2303 ± 3 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 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 significantly intense reflections | 0.06 |
Weighted residual factors for significantly intense reflections | 0.059 |
Goodness-of-fit parameter for significantly intense reflections | 1.99 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2003503.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.