Information card for entry 4511242

Structure parameters

• Chemical name: 1:1 salt of HAL and CSA
• Formula: C27 H36 Cl F N2 O5 S
• Calculated formula: C27 H36 Cl F N2 O5 S
• SMILES: S(=O)(=O)(NC1CCCCC1)[O-].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: 8.4571 ± 0.0017 Å
• b: 9.768 ± 0.002 Å
• c: 17.989 ± 0.004 Å
• α: 87.28 ± 0.03°
• β: 86.32 ± 0.03°
• γ: 68.48 ± 0.03°
• Cell volume: 1379.2 ± 0.6 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: 0.0756
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No