Information card for entry 2021431

Structure parameters

• Chemical name: (<i>RS</i>)-1-Isopropylamino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• Formula: C15 H25 N O3
• Calculated formula: C15 H25 N O3
• SMILES: O(c1ccc(cc1)CCOC)CC(O)CNC(C)C
• Title of publication: The solid-state structure of the β-blocker metoprolol: a combined experimental and in silico investigation
• Authors of publication: Rossi, Patrizia; Paoli, Paola; Chelazzi, Laura; Conti, Luca; Bencini, Andrea
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 16.0344 ± 0.0003 Å
• b: 5.4375 ± 0.0001 Å
• c: 17.8512 ± 0.0003 Å
• α: 90°
• β: 100.731 ± 0.002°
• γ: 90°
• Cell volume: 1529.18 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes