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Information card for entry 2019871
Preview
| Coordinates | 2019871.cif |
|---|---|
| Structure factors | 2019871.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | captopril disulfide |
|---|---|
| Chemical name | 1,1'-{Disulfanediylbis[(2<i>S</i>)-2-methyl-1-oxopropane-3,1-diyl]}bis-<i>L</i>-proline |
| Formula | C18 H28 N2 O6 S2 |
| Calculated formula | C18 H28 N2 O6 S2 |
| SMILES | S(SC[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C)C[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C |
| Title of publication | Captopril and its dimer captopril disulfide: comparative structural and conformational studies |
| Authors of publication | Bojarska, Joanna; Maniukiewicz, Waldemar; Fruziński, Andrzej; Sieroń, Lesław; Remko, Milan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 6.6678 ± 0.0004 Å |
| b | 11.068 ± 0.0006 Å |
| c | 14.4219 ± 0.0008 Å |
| α | 90° |
| β | 91.925 ± 0.002° |
| γ | 90° |
| Cell volume | 1063.72 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2019871.cif 2019871.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019871.cif 2019871.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019871.cif 2019871.hkl |
| 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. |
2019871.cif 2019871.hkl |
| 132031 | 2015-02-19 | cif/ hkl/ Adding structures of 2019870, 2019871 via cif-deposit CGI script. |
2019871.cif 2019871.hkl |
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Users of the data should acknowledge the original authors of the
structural data.