Crystallography Open Database

Information card for entry 2019373

2019372 << 2019373 >> 2019374

Preview

Coordinates	2019373.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Methoxy-2-thiouracil
Formula	C5 H6 N2 O2 S
Calculated formula	C5 H6 N2 O2 S
SMILES	N1C(=S)NC(=O)C(OC)=C1
Title of publication	N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives
Authors of publication	Hützler, Wilhelm Maximilian; Egert, Ernst
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	241 - 249
a	4.3141 ± 0.0006 Å
b	16.9101 ± 0.0018 Å
c	8.9965 ± 0.0012 Å
α	90°
β	93.593 ± 0.01°
γ	90°
Cell volume	655.02 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.05
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	2019373.cif
104729	2014-03-11	cif/ hkl/ Adding structures of 2019372, 2019373, 2019374, 2019375, 2019376, 2019377, 2019378, 2019379 via cif-deposit CGI script.	2019373.cif