Information card for entry 2240004

Structure parameters

• Common name: moexipril hydrochloride
• Chemical name: [(2<i>S</i>)-1-[(3<i>S</i>)-3-carboxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-oxopropan-2-yl][(2<i>S</i>)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride acetonitrile monosolvate
• Formula: C29 H38 Cl N3 O7
• Calculated formula: C29 H38 Cl N3 O7
• SMILES: [Cl-].O(c1cc2c(cc1OC)CN(C(=O)[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)OCC)C)[C@H](C(=O)O)C2)C.C(#N)C
• Title of publication: Crystal structure of [(2<i>S</i>)-1-[(3<i>S</i>)-3-carboxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-oxopropan-2-yl][(2<i>S</i>)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride acetonitrile monosolvate
• Authors of publication: Li, Ai-zhen; Xu, Wen-jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1126 - o1127
• a: 10.9391 ± 0.0006 Å
• b: 10.4655 ± 0.0004 Å
• c: 13.3159 ± 0.0005 Å
• α: 90°
• β: 97.419 ± 0.004°
• γ: 90°
• Cell volume: 1511.68 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes