Information card for entry 4511243

Structure parameters

• Chemical name: Form I of a 1:1 salt of HAL and ACE-H
• Formula: C25 H28 Cl F N2 O6 S
• Calculated formula: C25 H28 Cl F N2 O6 S
• SMILES: S1(=O)([O-])OC(=CC(=O)N=1)C.Clc1ccc(C2(O)CC[NH+](CC2)CCCC(=O)c2ccc(F)cc2)cc1
• 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: 26.571 ± 0.005 Å
• b: 9.925 ± 0.002 Å
• c: 21.954 ± 0.004 Å
• α: 90°
• β: 120.59 ± 0.03°
• γ: 90°
• Cell volume: 4984 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No