Crystallography Open Database

Information card for entry 1502647

Preview

Coordinates	1502647.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(Benzylthio)-1-cyclopentyl-7-methylimidazo[1,2-a]pyrimidin-5(1H)-one
Formula	C19 H21 N3 O S
Calculated formula	C19 H21 N3 O S
SMILES	S(Cc1ccccc1)c1n(c2n(c1)c(=O)cc(n2)C)C1CCCC1
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	19.8028 ± 0.001 Å
b	5.2167 ± 0.0003 Å
c	17.3692 ± 0.0009 Å
α	90°
β	108.081 ± 0.001°
γ	90°
Cell volume	1705.72 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.055
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1502647.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502647.cif
35939	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502646, 1502647, 1502648, 1502649 via cif-deposit CGI script.	1502647.cif