Crystallography Open Database

Information card for entry 2019268

2019267 << 2019268 >> 2019269

Preview

Coordinates	2019268.cif
Original IUCr paper	HTML

Structure parameters

Common name	Gaboxadol hydrochloride
Chemical name	3-Hydroxy-4,5,6,7-tetrahydro-1,2-oxazolo[5,4-<i>c</i>]pyridin-6-ium chloride
Formula	C6 H9 Cl N2 O2
Calculated formula	C6 H9 Cl N2 O2
SMILES	[Cl-].Oc1noc2c1CC[NH2+]C2
Title of publication	Enantiotropically related polymorphs of gaboxadol hydrochloride
Authors of publication	Lopez de Diego, Heidi; Koradia, Vishal; Bond, Andrew D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1234 - 1237
a	13.1489 ± 0.0005 Å
b	6.578 ± 0.0002 Å
c	17.0721 ± 0.0009 Å
α	90°
β	90.42 ± 0.001°
γ	90°
Cell volume	1476.59 ± 0.11 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (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 2/01.	2019268.cif
91268	2013-12-10	cif/ Adding structures of 2019268 via cif-deposit CGI script.	2019268.cif