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Information card for entry 2021993
Preview
| Coordinates | 2021993.cif |
|---|---|
| Structure factors | 2021993.hkl |
| Original IUCr paper | HTML |
| Common name | NA8 |
|---|---|
| Chemical name | (<i>S</i>)-10-(Prop-2-yn-1-yl)pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione |
| Formula | C15 H14 N2 O2 |
| Calculated formula | C15 H14 N2 O2 |
| SMILES | O=C1N2[C@H](C(=O)N(c3c1cccc3)CC#C)CCC2 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of (S)-10-propargylpyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione |
| Authors of publication | Jeroundi, Dounia; Mazzah, Ahmed; Hökelek, Tuncer; El Hadrami, El Mestafa; Renard, Catherine; Haoudi, Amal; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 467 |
| a | 8.4959 ± 0.0002 Å |
| b | 9.6479 ± 0.0002 Å |
| c | 8.7619 ± 0.0002 Å |
| α | 90° |
| β | 116.921 ± 0.001° |
| γ | 90° |
| Cell volume | 640.36 ± 0.03 Å3 |
| Cell temperature | 299.16 K |
| Ambient diffraction temperature | 299.16 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248727 (current) | 2020-03-04 | cif/ hkl/ Adding structures of 2021993 via cif-deposit CGI script. |
2021993.cif 2021993.hkl |
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Users of the data should acknowledge the original authors of the
structural data.