Crystallography Open Database

Information card for entry 1502648

Preview

Coordinates	1502648.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(benzylthio)-7-methyl-5-oxo-1,5-dihydroimidazo[1,2-a]pyrimidine-6-carbaldehyde
Formula	C22 H19 N3 O2 S
Calculated formula	C22 H19 N3 O2 S
SMILES	S(c1n(c2n(c(=O)c(c(n2)C)C=O)c1)Cc1ccccc1)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	17.4388 ± 0.0009 Å
b	15.7401 ± 0.0008 Å
c	14.454 ± 0.0008 Å
α	90°
β	105.718 ± 0.001°
γ	90°
Cell volume	3819.1 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176729 (current)	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.	1502648.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502648.cif
35939	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502646, 1502647, 1502648, 1502649 via cif-deposit CGI script.	1502648.cif