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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 |
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