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Information card for entry 2023021
Preview
| Coordinates | 2023021.cif |
|---|---|
| Structure factors | 2023021.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Methylbenzyl)indoline-2,3-dione |
|---|---|
| Formula | C16 H13 N O2 |
| Calculated formula | C16 H13 N O2 |
| Title of publication | Crystal structure, Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks, and DFT calculations of 1-(4-methyl-benz-yl)in-do-line-2,3-dione. |
| Authors of publication | Rharmili, Nohaila; Abdellaoui, Omar; Ouazzani Chahdi, Fouad; Mague, Joel T.; Hökelek, Tuncer; Mazzah, Ahmed; 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 2 |
| Pages of publication | 232 - 239 |
| a | 6.6126 ± 0.0004 Å |
| b | 4.868 ± 0.0003 Å |
| c | 38.924 ± 0.002 Å |
| α | 90° |
| β | 94.118 ± 0.002° |
| γ | 90° |
| Cell volume | 1249.73 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290338 (current) | 2024-03-05 | cif/ Updating files of 2023021 Original log message: Adding full bibliography for 2023021.cif. |
2023021.cif 2023021.hkl |
| 289258 | 2024-02-01 | cif/ hkl/ Adding structures of 2023021 via cif-deposit CGI script. |
2023021.cif 2023021.hkl |
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Users of the data should acknowledge the original authors of the
structural data.