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Information card for entry 2019870
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| Coordinates | 2019870.cif |
|---|---|
| Structure factors | 2019870.hkl |
| Original IUCr paper | HTML |
| Common name | captopril |
|---|---|
| Chemical name | (2<i>S</i>)-1-[(2<i>S</i>)-2-Methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid |
| Formula | C9 H15 N O3 S |
| Calculated formula | C9 H15 N O3 S |
| SMILES | OC(=O)[C@H]1N(CCC1)C(=O)[C@@H](CS)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 | 6.8001 ± 0.0001 Å |
| b | 8.8015 ± 0.0002 Å |
| c | 17.4805 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1046.23 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0195 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019870.cif 2019870.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. |
2019870.cif 2019870.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. |
2019870.cif 2019870.hkl |
| 132031 | 2015-02-19 | cif/ hkl/ Adding structures of 2019870, 2019871 via cif-deposit CGI script. |
2019870.cif 2019870.hkl |
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