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Information card for entry 2228974
Preview
| Coordinates | 2228974.cif |
|---|---|
| Structure factors | 2228974.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(pyrimidin-2-ylsulfanyl)acetic acid |
|---|---|
| Formula | C6 H6 N2 O2 S |
| Calculated formula | C6 H6 N2 O2 S |
| SMILES | S(CC(=O)O)c1ncccn1 |
| Title of publication | Monoclinic polymorph of 2-(pyrimidin-2-ylsulfanyl)acetic acid |
| Authors of publication | Ramos Silva, Manuela; Pereira Silva, Pedro S.; Yuste, Consuelo; Paixão, José A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o340 |
| a | 8.2617 ± 0.0003 Å |
| b | 10.3028 ± 0.0004 Å |
| c | 9.9289 ± 0.0003 Å |
| α | 90° |
| β | 119.845 ± 0.002° |
| γ | 90° |
| Cell volume | 733.05 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2228974.cif 2228974.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228974.cif 2228974.hkl |
| 181210 | 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 2/22/89. |
2228974.cif 2228974.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. |
2228974.cif 2228974.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228974.cif 2228974.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. | 2228974.cif 2228974.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228974.cif 2228974.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228974.cif 2228974.hkl |
| 11992 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228974 via cif-deposit CGI script. |
2228974.cif |
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Users of the data should acknowledge the original authors of the
structural data.