Information card for entry 7223122

Structure parameters

• Formula: C17 H22 N O4
• Calculated formula: C18 H23 N O6
• SMILES: c1(cccc2ccccc12)OC[C@@H](C[NH2+]C(C)C)O.OC(=O)C(=O)[O-]
• Title of publication: Molecular salts of propranolol with dicarboxylic acids: diversity of stoichiometry, supramolecular structures and physicochemical properties
• Authors of publication: Stepanovs, D.; Jure, M.; Yanichev, A.; Belyakov, S.; Mishnev, A.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 47
• Pages of publication: 9023
• a: 8.1696 ± 0.0003 Å
• b: 5.6053 ± 0.0002 Å
• c: 18.9321 ± 0.0009 Å
• α: 90°
• β: 98.82 ± 0.002°
• γ: 90°
• Cell volume: 856.71 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0044
• Weighted residual factors for significantly intense reflections: 0.0054
• Weighted residual factors for all reflections included in the refinement: 0.0157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No