Information card for entry 7223121

Structure parameters

• Common name: Propranolol maleate (1:1)
• Formula: C20 H25 N O6
• Calculated formula: C20 H25 N O6
• SMILES: O(c1c2c(cccc2)ccc1)CC(O)C[NH2+]C(C)C.OC(=O)/C=C\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: 9.201 ± 0.0003 Å
• b: 8.7153 ± 0.0003 Å
• c: 24.771 ± 0.0011 Å
• α: 90°
• β: 94.618 ± 0.001°
• γ: 90°
• Cell volume: 1979.92 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.2376
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No