Crystallography Open Database

Information card for entry 7212312

Preview

Coordinates	7212312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N2 O S
Calculated formula	C13 H16 N2 O S
SMILES	C1(=S)N(C(=O)C(C(C)C)N1)Cc1ccccc1
Title of publication	Hydrogen bonded dimers vs. one-dimensional chains in 2-thiooxoimidazolidin-4-one (thiohydantoin) drug derivatives
Authors of publication	Jha, Sushil; Silversides, Jon D.; Boyle, Ross W.; Archibald, Stephen J.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1730
a	5.0267 ± 0.0009 Å
b	11.2601 ± 0.0012 Å
c	22.199 ± 0.004 Å
α	90°
β	94.545 ± 0.014°
γ	90°
Cell volume	1252.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1815
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	0.853
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
180454 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/23.	7212312.cif
92818	2014-01-12	cif/ Adding structures of 7212311, 7212312, 7212313, 7212314, 7212315, 7212316, 7212317 via cif-deposit CGI script.	7212312.cif