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Information card for entry 2023066
Preview
| Coordinates | 2023066.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-[2-(Morpholin-4-yl)ethyl]-5,5-diphenylimidazolidine-2,4-dione |
|---|---|
| Formula | C21 H23 N3 O3 |
| Calculated formula | C21 H23 N3 O3 |
| SMILES | O=C1N(C(=O)NC1(c1ccccc1)c1ccccc1)CCN1CCOCC1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, inter-action energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)eth-yl]-5,5-di-phenyl-imidazolidine-2,4-dione. |
| Authors of publication | Lamssane, Houda; Haoudi, Amal; Kartah, Badr Eddine; Mazzah, Ahmed; Mague, Joel T.; Hökelek, Tuncer; Kandri Rodi, Youssef; Sebbar, Nada Kheira |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 4 |
| Pages of publication | 423 - 429 |
| a | 8.444 ± 0.0003 Å |
| b | 14.3013 ± 0.0005 Å |
| c | 15.4233 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1862.52 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291716 (current) | 2024-05-06 | cif/ Updating files of 2023066 Original log message: Adding full bibliography for 2023066.cif. |
2023066.cif |
| 290672 | 2024-03-27 | cif/ Adding structures of 2023066 via cif-deposit CGI script. |
2023066.cif |
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