Crystallography Open Database

Information card for entry 1502646

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Structure parameters

Chemical name	2-(Benzylthio)-7-methylimidazo[1,2-a]pyrimidin-5(1H)-one
Formula	C14 H13 N3 O S
Calculated formula	C14 H13 N3 O S
SMILES	S(c1nc2n(c(=O)cc([nH]2)C)c1)Cc1ccccc1
Title of publication	Microwave-assisted synthesis of substituted 2-(benzylthio)imidazo[1,2a]pyrimidin-5-ones.
Authors of publication	Soh, Chai Hoon; Lam, Yulin
Journal of publication	Journal of combinatorial chemistry
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	286 - 291
a	4.906 ± 0.0003 Å
b	9.9103 ± 0.0007 Å
c	14.4818 ± 0.0011 Å
α	91.786 ± 0.002°
β	104.35 ± 0.001°
γ	110.743 ± 0.001°
Cell volume	632.4 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502646.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502646.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502646.cif
35939	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502646, 1502647, 1502648, 1502649 via cif-deposit CGI script.	1502646.cif