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Information card for entry 1549585
Preview
| Coordinates | 1549585.cif |
|---|---|
| Structure factors | 1549585.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate |
|---|---|
| Formula | C11 H14 N2 O5 |
| Calculated formula | C11 H14 N2 O5 |
| SMILES | O=c1n(c2ccccc2nc1C)CC(=O)O.O.O |
| Title of publication | 2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate |
| Authors of publication | Missioui, Mohcine; El Fal, Mohammed; Taoufik, Jamal; Essassi, El Mokhtar; Mague, Joel T.; Ramli, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180882 |
| a | 7.7306 ± 0.0005 Å |
| b | 16.8048 ± 0.0011 Å |
| c | 9.3113 ± 0.0006 Å |
| α | 90° |
| β | 102.001 ± 0.002° |
| γ | 90° |
| Cell volume | 1183.2 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1549585.cif 1549585.hkl |
| 208584 | 2018-06-21 | cif/ hkl/ Adding structures of 1549585 via cif-deposit CGI script. |
1549585.cif 1549585.hkl |
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Users of the data should acknowledge the original authors of the
structural data.