Information card for entry 4511239

Structure parameters

• Common name: Haloperidol-Acetic acid salt dihydrate
• Chemical name: Haloperidol-Acetic acid salt dihydrate
• Formula: C23 H31 Cl F N O6
• Calculated formula: C23 H31 Cl F N O6
• SMILES: Clc1ccc(C2(O)CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)cc1.O=C([O-])C.O.O
• Title of publication: Pharmaceutical Salts of Haloperidol with Some Carboxylic Acids and Artificial Sweeteners: Hydrate Formation, Polymorphism, and Physicochemical Properties
• Authors of publication: Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2542
• a: 8.7476 ± 0.0017 Å
• b: 10.374 ± 0.002 Å
• c: 13.837 ± 0.003 Å
• α: 105.57 ± 0.03°
• β: 100.04 ± 0.03°
• γ: 96.1 ± 0.03°
• Cell volume: 1175.5 ± 0.5 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No