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Information card for entry 2226579
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| Coordinates | 2226579.cif |
|---|---|
| Structure factors | 2226579.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methylquinoxaline-2-carboxylic acid 4-oxide monohydrate |
|---|---|
| Formula | C10 H10 N2 O4 |
| Calculated formula | C10 H10 N2 O4 |
| SMILES | O.O=n1c2c(nc(c1C)C(=O)O)cccc2 |
| Title of publication | 3-Methylquinoxaline-2-carboxylic acid 4-oxide monohydrate |
| Authors of publication | Li, Yubo; Zhou, Wenfeng; Wang, Jinli; Gao, Haixiang; Zhou, Zhiqiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1801 |
| a | 6.0526 ± 0.0013 Å |
| b | 18.068 ± 0.004 Å |
| c | 8.9195 ± 0.0019 Å |
| α | 90° |
| β | 98.52 ± 0.015° |
| γ | 90° |
| Cell volume | 964.7 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1594 |
| Residual factor for significantly intense reflections | 0.0981 |
| Weighted residual factors for significantly intense reflections | 0.2132 |
| Weighted residual factors for all reflections included in the refinement | 0.2555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226579.cif 2226579.hkl |
| 181186 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/65. |
2226579.cif 2226579.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226579.cif 2226579.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226579.cif 2226579.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226579.cif 2226579.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226579.cif 2226579.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226579.cif 2226579.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226579.cif |
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Users of the data should acknowledge the original authors of the
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