Crystallography Open Database

Information card for entry 4519486

4519485 << 4519486 >> 4519487

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Structure parameters

Chemical name	1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidin-1-ium 1-{3-[3-(4-methylphenyl)propoxy]propyl}piperidin-1-ium 0.54:0.46 chloride hydrate
Formula	C17.47 H29.05 Cl1.53 N O1.33
Calculated formula	C17.465 H29.051 Cl1.535 N O1.328
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	7.1036 ± 0.0005 Å
b	8.3072 ± 0.0006 Å
c	15.8675 ± 0.0012 Å
α	90°
β	97.601 ± 0.004°
γ	90°
Cell volume	928.13 ± 0.12 Å³
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	0.0754
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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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