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Information card for entry 2243698
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| Coordinates | 2243698.cif |
|---|---|
| Structure factors | 2243698.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one |
|---|---|
| Formula | C16 H14 N2 O |
| Calculated formula | C16 H14 N2 O |
| SMILES | O=c1n(c2c(nc1c1ccccc1)cccc2)CC |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one |
| Authors of publication | Al Ati, Gamal; Chkirate, Karim; Mashrai, Ashraf; Mague, Joel T.; Ramli, Youssef; Achour, Redouane; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 18 - 22 |
| a | 9.2572 ± 0.0009 Å |
| b | 9.0531 ± 0.0009 Å |
| c | 15.0557 ± 0.0014 Å |
| α | 90° |
| β | 99.329 ± 0.001° |
| γ | 90° |
| Cell volume | 1245.1 ± 0.2 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259712 (current) | 2020-12-09 | cif/ hkl/ Adding structures of 2243698 via cif-deposit CGI script. |
2243698.cif 2243698.hkl |
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Users of the data should acknowledge the original authors of the
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