Information card for entry 4519484

Structure parameters

• Chemical name: 1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidin-1-ium 1-{3-[3-(4-methylphenyl)propoxy]propyl}piperidin-1-ium 0.46:0.54 chloride hydrate
• Formula: C17.53 H28.93 Cl1.47 N O1.16
• Calculated formula: C17.536 H28.948 Cl1.464 N O1.17
• 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: 7.1262 ± 0.0008 Å
• b: 8.3024 ± 0.0011 Å
• c: 15.852 ± 0.003 Å
• α: 90°
• β: 97.639 ± 0.009°
• γ: 90°
• Cell volume: 929.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2188
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.3253
• Weighted residual factors for all reflections included in the refinement: 0.4067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes