Crystallography Open Database

Information card for entry 2022492

2022491 << 2022492 >> 2022493

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Structure parameters

Chemical name	1-[1-(4-Methylphenyl)-1-oxohexan-2-yl]pyrrolidin-1-ium chloride
Formula	C17 H26 Cl N O
Calculated formula	C17 H26 Cl N O
SMILES	[Cl-].O=C(c1ccc(cc1)C)C([NH+]1CCCC1)CCCC
Title of publication	Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD)
Authors of publication	Rojkiewicz, Marcin; Kuś, Piotr; Ksiażek, Maria; Kusz, Joachim
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	1
a	17.0494 ± 0.0009 Å
b	6.9334 ± 0.0003 Å
c	15.241 ± 0.001 Å
α	90°
β	108.635 ± 0.007°
γ	90°
Cell volume	1707.19 ± 0.18 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	5
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	0.0839
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
271649 (current)	2021-12-30	cif/ hkl/ Adding structures of 2022492, 2022493, 2022494 via cif-deposit CGI script.	2022492.cif 2022492.hkl