Crystallography Open Database

Information card for entry 1502649

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Structure parameters

Chemical name	(6-Amino-2-benzylsulfanyl-5-phenyl-pyrimidin-4-yloxy)-acetonitrile
Formula	C19 H16 N4 O S
Calculated formula	C19 H16 N4 O S
SMILES	S(c1nc(c(c2ccccc2)c(OCC#N)n1)N)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	6.9999 ± 0.0004 Å
b	17.428 ± 0.001 Å
c	13.8297 ± 0.0008 Å
α	90°
β	96.91 ± 0.001°
γ	90°
Cell volume	1674.89 ± 0.17 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	1502649.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.	1502649.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502649.cif
35939	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502646, 1502647, 1502648, 1502649 via cif-deposit CGI script.	1502649.cif