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Information card for entry 2243838
Preview
| Coordinates | 2243838.cif |
|---|---|
| Structure factors | 2243838.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-Oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate |
|---|---|
| Formula | C18 H16 N2 O3 |
| Calculated formula | C18 H16 N2 O3 |
| SMILES | O=c1n(c2c(nc1c1ccccc1)cccc2)CCOC(=O)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate |
| Authors of publication | Abad, Nadeem; El Ghayati, Lhoussaine; Kalonji Mubengayi, Camille; Essassi, El Mokhtar; Kaya, Savaş; Mague, Joel T.; Ramli, Youssef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 643 - 646 |
| a | 5.3518 ± 0.0006 Å |
| b | 11.6989 ± 0.0014 Å |
| c | 13.3527 ± 0.0016 Å |
| α | 64.019 ± 0.002° |
| β | 80.323 ± 0.002° |
| γ | 76.952 ± 0.002° |
| Cell volume | 729.83 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265453 (current) | 2021-05-22 | cif/ hkl/ Adding structures of 2243838 via cif-deposit CGI script. |
2243838.cif 2243838.hkl |
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Users of the data should acknowledge the original authors of the
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