Crystallography Open Database

Information card for entry 2312417

Preview

Coordinates	2312417.cif
Original IUCr paper	HTML

Structure parameters

Common name	Myo-inositol
Chemical name	Cyclohexane-1,2,3,4,5,6-hexol
Formula	C6 H12 O6
Calculated formula	C6 H12 O6
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	6.61708 ± 0.00006 Å
b	12.0474 ± 0.0001 Å
c	18.88721 ± 0.00019 Å
α	90°
β	93.9791 ± 0.0008°
γ	90°
Cell volume	1502.03 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	2312417.cif
290354	2024-03-06	cif/ Adding structures of 2312416, 2312417 via cif-deposit CGI script.	2312417.cif