Information card for entry 2019871

Structure parameters

• 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 ų
• 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