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Information card for entry 2239537
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| Coordinates | 2239537.cif |
|---|---|
| Structure factors | 2239537.hkl |
| Original IUCr paper | HTML |
| Common name | 4-[(2-Carboxyphenyl)sulfanyl]pyridine <i>N</i>-oxide |
|---|---|
| Chemical name | 2-[(1-Oxidopyridin-4-yl)sulfanyl]benzoic acid |
| Formula | C12 H9 N O3 S |
| Calculated formula | C12 H9 N O3 S |
| SMILES | S(c1ccn(=O)cc1)c1c(C(=O)O)cccc1 |
| Title of publication | 2-[(1-Oxidopyridin-4-yl)sulfanyl]benzoic acid |
| Authors of publication | Moreno-Fuquen, Rodolfo; Valencia, Leidy; Ellena, Javier |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o644 |
| a | 8.9894 ± 0.0008 Å |
| b | 5.7373 ± 0.0003 Å |
| c | 22.5855 ± 0.0018 Å |
| α | 90° |
| β | 111.348 ± 0.004° |
| γ | 90° |
| Cell volume | 1084.92 ± 0.14 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.1346 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239537.cif 2239537.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239537.cif 2239537.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239537.cif 2239537.hkl |
| 113305 | 2014-05-10 | cif/ hkl/ Adding structures of 2239537 via cif-deposit CGI script. |
2239537.cif 2239537.hkl |
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Users of the data should acknowledge the original authors of the
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