Information card for entry 2018623

Structure parameters

• Chemical name: (1<i>S</i>)-2-((<i>S</i>)-{1-[(2<i>S</i>,3a<i>S</i>,7a<i>S</i>)-2- carboxyoctahydro-1<i>H</i>-indol-1-yl]-1-oxopropan-2-yl}azaniumyl)pentanoate dimethyl sulfoxide hemisolvate
• Formula: C18 H31 N2 O5.5 S0.5
• Calculated formula: C18 H31 N2 O5.5 S0.5
• SMILES: O=C(N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)O)[C@@H]([NH2+][C@@H](CCC)C(=O)[O-])C.S(=O)(C)C
• Title of publication: Novel pseudopolymorph of the active metabolite of perindopril
• Authors of publication: Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Fruziński, Andrzej; Kopczacki, Piotr; Walczyński, Krzysztof; Remko, Milan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o341 - o343
• a: 10.3504 ± 0.0007 Å
• b: 16.0908 ± 0.0011 Å
• c: 24.4828 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4077.5 ± 0.5 ų
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes