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Information card for entry 1549351
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| Coordinates | 1549351.cif |
|---|---|
| Structure factors | 1549351.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate |
|---|---|
| Formula | C12 H14 N2 O3 |
| Calculated formula | C12 H14 N2 O3 |
| SMILES | O=C1Nc2c(NC1CC(=O)OCC)cccc2 |
| Title of publication | Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate |
| Authors of publication | Abad, Nadeem; Sebhaoui, Jihad; El Bakri, Youness; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180596 |
| a | 4.8082 ± 0.0018 Å |
| b | 8.26 ± 0.003 Å |
| c | 14.413 ± 0.006 Å |
| α | 84.072 ± 0.007° |
| β | 81.473 ± 0.005° |
| γ | 85.14 ± 0.005° |
| Cell volume | 561.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1185 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1842 |
| Weighted residual factors for all reflections included in the refinement | 0.2126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207582 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 1549351 via cif-deposit CGI script. |
1549351.cif 1549351.hkl |
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Users of the data should acknowledge the original authors of the
structural data.