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Information card for entry 2011434
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| Coordinates | 2011434.cif |
|---|---|
| Structure factors | 2011434.hkl |
| Original IUCr paper | HTML |
| Formula | C26 H23 N5 O4 S |
|---|---|
| Calculated formula | C26 H22 N5 O4 S |
| SMILES | C1(=NN(c2ccc(cc2)N(=O)=O)C2(CC(=Nc3ccccc3N12)SC)c1ccccc1)C(=O)OCC |
| Title of publication | Éthyl 5-méthylthio-3-(4-nitrophényl)-3a-phényl-3a,4-dihydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazépine-1-carboxylate |
| Authors of publication | El Hazazi, S.; Baouid, A.; Hasnaoui, A.; Pierrot, M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 10 |
| Pages of publication | e457 - e458 |
| a | 18.4896 ± 0.0003 Å |
| b | 14.4128 ± 0.0005 Å |
| c | 18.6685 ± 0.0006 Å |
| α | 90 ± 0.01° |
| β | 97.977 ± 0.003° |
| γ | 90 ± 0.01° |
| Cell volume | 4926.8 ± 0.2 Å3 |
| Cell temperature | 298 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 | 0.083 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections | 1.924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.806 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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