Information card for entry 4519487

Structure parameters

• Chemical name: 1-{3-[3-(4-fluorophenyl)propoxy]propyl}piperidin-1-ium chloride
• Formula: C17 H27 Cl F N O
• Calculated formula: C17 H27 Cl F N O
• SMILES: [NH+]1(CCCOCCCc2ccc(F)cc2)CCCCC1.[Cl-]
• Title of publication: Exploring Polymorphism: Hydrochloride Salts of Pitolisant and Analogues
• Authors of publication: Patel, Jessica; Leduc, Zachary; Numez Avila, Aaron Gabriel; Glover, Joseph A.; Wu, Kelin; Zhang, Yuxing; Zhang, Jing; Zhai, Xiaoting; Jing, Huize; Chen, Alex M.; Chartrand, Daniel; Maris, Thierry; Day, Graeme M.; Wuest, James D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2024
• Journal volume: 24
• Pages of publication: 1268 - 1283
• a: 16.544 ± 0.003 Å
• b: 8.0887 ± 0.0014 Å
• c: 14.229 ± 0.002 Å
• α: 90°
• β: 112.288 ± 0.008°
• γ: 90°
• Cell volume: 1761.9 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1425
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes