Information card for entry 2019004

Structure parameters

• Chemical name: Ethyl (2<i>S</i>)-2-[(3<i>S</i>,5a<i>S</i>,9a<i>S</i>,10a<i>S</i>)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3<i>H</i>-pyrazino[1,2-<i>a</i>]indol-2-yl]pentanoate
• Formula: C19 H30 N2 O4
• Calculated formula: C19 H30 N2 O4
• SMILES: CCOC(=O)[C@@H](N1[C@@H](C)C(=O)N2[C@H](C1=O)C[C@H]1[C@@H]2CCCC1)CCC
• Title of publication: An orthorhombic polymorph of a cyclization product of perindopril
• Authors of publication: Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Remko, Milan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 630 - 633
• a: 9.2089 ± 0.001 Å
• b: 17.9875 ± 0.0017 Å
• c: 23.697 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3925.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes