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Information card for entry 2023462
Preview
| Coordinates | 2023462.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Hydroxyphenyl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine |
|---|---|
| Formula | C21 H18 N2 O4 |
| Calculated formula | C21 H18 N2 O4 |
| SMILES | O=C1/C(=C2\Nc3ccccc3NC(C2)c2ccc(O)cc2)C(=O)OC(=C1)C |
| Title of publication | Synthesis and crystal structure of 2-(2,4-dioxo-6-methyl-pyran-3-yl-idene)-4-(4-hy-droxy-phen-yl)-2,3,4,5-tetra-hydro-1<i>H</i>-1,5-benzodiazepine. |
| Authors of publication | Faraj, Imane; El Ghayati, Lhoussaine; Blacque, Olivier; Hökelek, Tuncer; Mazzah, Ahmed; Essassi, El Mokhtar; Sebbar, Nada Kheira |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 5 |
| Pages of publication | 381 - 384 |
| a | 6.3757 ± 0.0001 Å |
| b | 7.7506 ± 0.0001 Å |
| c | 17.9997 ± 0.0004 Å |
| α | 100.967 ± 0.002° |
| β | 97.373 ± 0.002° |
| γ | 100.127 ± 0.002° |
| Cell volume | 847.49 ± 0.03 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299932 (current) | 2025-06-03 | cif/ Updating files of 2023462 Original log message: Adding full bibliography for 2023462.cif. |
2023462.cif |
| 299231 | 2025-04-09 | cif/ Adding structures of 2023462 via cif-deposit CGI script. |
2023462.cif |
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