Crystallography Open Database

Information card for entry 2312416

Preview

Coordinates	2312416.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(2-Oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride hemihydrate
Formula	C36 H42 Cl2 N2 O3
Calculated formula	C36 H42 Cl2 N2 O3
Title of publication	Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.
Authors of publication	Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	91 - 97
a	13.8926 ± 0.0001 Å
b	11.9663 ± 0.0001 Å
c	19.3872 ± 0.0001 Å
α	90°
β	100.384 ± 0.001°
γ	90°
Cell volume	3170.2 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291715 (current)	2024-05-06	cif/ Updating files of 2312416, 2312417 Original log message: Adding full bibliography for 2312416--2312417.cif.	2312416.cif
290354	2024-03-06	cif/ Adding structures of 2312416, 2312417 via cif-deposit CGI script.	2312416.cif