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Information card for entry 2018076
Preview
| Coordinates | 2018076.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Benzoylsulfanyl)acetic acid |
|---|---|
| Formula | C9 H8 O3 S |
| Calculated formula | C9 H8 O3 S |
| SMILES | O=C(c1ccccc1)SCC(=O)O |
| Title of publication | 2-(Benzoylsulfanyl)acetic acid and 2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate by powder X-ray diffraction studies |
| Authors of publication | Rukiah, Mwaffak; Al-Ktaifani, Mahmoud |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o166 - o170 |
| a | 13.3928 ± 0.0014 Å |
| b | 5.1432 ± 0.0005 Å |
| c | 14.6577 ± 0.0015 Å |
| α | 90° |
| β | 112.646 ± 0.0006° |
| γ | 90° |
| Cell volume | 931.81 ± 0.16 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Cell measurement pressure | 101.3 kPa |
| 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 |
| Goodness-of-fit parameter for all reflections | 1.1 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018076.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018076.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018076.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018076.cif |
| 20222 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018076, 2018077 via cif-deposit CGI script. |
2018076.cif |
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Users of the data should acknowledge the original authors of the
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