Information card for entry 4511244

Structure parameters

• Chemical name: Form II 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: 9.534 ± 0.0019 Å
• b: 10.12 ± 0.002 Å
• c: 14.36 ± 0.003 Å
• α: 88.15 ± 0.03°
• β: 83.73 ± 0.03°
• γ: 65.69 ± 0.03°
• Cell volume: 1255 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No