Crystallography Open Database

Information card for entry 2105808

Preview

Coordinates	2105808.cif
Original IUCr paper	HTML

Structure parameters

Common name	Xylazine hydrochloride Z form
Chemical name	2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride
Formula	C12 H17 Cl N2 S
Calculated formula	C12 H17 Cl N2 S
SMILES	S1CCC[NH+]=C1Nc1c(cccc1C)C.[Cl-]
Title of publication	Structure determination of three polymorphs of xylazine from laboratory powder diffraction data
Authors of publication	Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	342 - 346
a	12.45 ± 0.0005 Å
b	11.6223 ± 0.0005 Å
c	9.3622 ± 0.0004 Å
α	90°
β	97.41 ± 0.003°
γ	90°
Cell volume	1343.37 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor R(I) for significantly intense reflections	0.001
Goodness-of-fit parameter for all reflections	1.35
Method of determination	powder diffraction
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105808.cif
108734	2014-04-03	cif/ Adding structures of 2105807, 2105808, 2105809 via cif-deposit CGI script.	2105808.cif