Crystallography Open Database

Information card for entry 4519480

4519479 << 4519480 >> 4519481

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Structure parameters

Chemical name	1-{3-[3-(4-fluorophenyl)propoxy]propyl}piperidin-1-ium 1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidin-1-ium 0.87:0.43 chloride
Formula	C17 H27 Cl1.13 F0.87 N O
Calculated formula	C17 H27 Cl1.13 F0.87 N O
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	16.594 ± 0.0016 Å
b	8.1331 ± 0.0008 Å
c	14.2527 ± 0.0012 Å
α	90°
β	111.488 ± 0.004°
γ	90°
Cell volume	1789.9 ± 0.3 Å³
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	0.1551
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.2817
Weighted residual factors for all reflections included in the refinement	0.3441
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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