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Information card for entry 2018077
Preview
| Coordinates | 2018077.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate |
|---|---|
| Formula | C13 H11 N O5 S |
| Calculated formula | C13 H11 N O5 S |
| SMILES | O=C(ON1C(=O)CCC1=O)CSC(=O)c1ccccc1 |
| 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 | 6.51605 ± 0.00007 Å |
| b | 8.52612 ± 0.00009 Å |
| c | 12.9191 ± 0.00011 Å |
| α | 84.3274 ± 0.0006° |
| β | 80.5788 ± 0.0006° |
| γ | 69.19 ± 0.0004° |
| Cell volume | 661.225 ± 0.012 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Goodness-of-fit parameter for all reflections | 1.2 |
| 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. |
2018077.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018077.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018077.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018077.cif |
| 20222 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018076, 2018077 via cif-deposit CGI script. |
2018077.cif |
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