Crystallography Open Database

Information card for entry 7212313

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Structure parameters

Formula	C9 H8 N2 O S
Calculated formula	C9 H8 N2 O S
SMILES	C1(=S)N(C(=O)CN1)c1ccccc1
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	12.377 ± 0.004 Å
b	5.69 ± 0.0012 Å
c	12.515 ± 0.004 Å
α	90°
β	91.27 ± 0.03°
γ	90°
Cell volume	881.2 ± 0.4 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	0.2063
Residual factor for significantly intense reflections	0.1199
Weighted residual factors for significantly intense reflections	0.3058
Weighted residual factors for all reflections included in the refinement	0.4126
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212313.cif
180454	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.	7212313.cif
92818	2014-01-12	cif/ Adding structures of 7212311, 7212312, 7212313, 7212314, 7212315, 7212316, 7212317 via cif-deposit CGI script.	7212313.cif