Information card for entry 4519489

Structure parameters

• Chemical name: 1-{3-[3-(4-bromophenyl)propoxy]propyl}piperidin-1-ium chloride hydrate
• Formula: C17 H27.87 Br Cl N O1.43
• Calculated formula: C17 H27.88 Br Cl N O1.44
• 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: 7.1158 ± 0.0004 Å
• b: 8.3038 ± 0.0006 Å
• c: 16.0142 ± 0.0011 Å
• α: 90°
• β: 98.369 ± 0.004°
• γ: 90°
• Cell volume: 936.17 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes