Crystallography Open Database

Information card for entry 4335238

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Structure parameters

Formula	C11 H14 N2 S
Calculated formula	C11 H14 N2 S
SMILES	S=C1Nc2c(N1C(C)(C)C)cccc2
Title of publication	Structural Characterization of 2-Imidazolones: Comparison with their Heavier Chalcogen Counterparts
Authors of publication	Yi Rong; Ahmed Al-Harbi; Benjamin Kriegel; Gerard Parkin
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7172 - 7182
a	7.7333 ± 0.0005 Å
b	16.9079 ± 0.001 Å
c	8.4588 ± 0.0005 Å
α	90°
β	106.225 ± 0.001°
γ	90°
Cell volume	1061.97 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0449
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335238.cif
179455	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/52.	4335238.cif
101147	2014-02-10	cif/ Adding structures of 4335238 via cif-deposit CGI script.	4335238.cif