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Information card for entry 1546659
Preview
| Coordinates | 1546659.cif |
|---|---|
| Structure factors | 1546659.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione |
|---|---|
| Formula | C20 H30 N2 O2 |
| Calculated formula | C20 H30 N2 O2 |
| SMILES | O=C1N(c2ccccc2N(C1=O)CCCCCC)CCCCCC |
| Title of publication | 1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione |
| Authors of publication | El Bourakadi, Khadija; El Bakri, Youness; Sebhaoui, Jihad; Rayni, Ibtissam; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171019 |
| a | 13.357 ± 0.003 Å |
| b | 9.209 ± 0.002 Å |
| c | 16.743 ± 0.004 Å |
| α | 90° |
| β | 113.277 ± 0.003° |
| γ | 90° |
| Cell volume | 1891.8 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1704 |
| Weighted residual factors for all reflections included in the refinement | 0.196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546659.cif 1546659.hkl |
| 199253 | 2017-07-25 | cif/ hkl/ Adding structures of 1546659 via cif-deposit CGI script. |
1546659.cif 1546659.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.