Crystallography Open Database

Information card for entry 1503640

Preview

Coordinates	1503640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N3 O3
Calculated formula	C20 H25 N3 O3
SMILES	[nH]1cnc(O)c(c1=O)C(CC(=O)NC1CCCCC1)c1ccc(cc1)C
Title of publication	Microwave-assisted combinatorial synthesis of new 3-pyrimidin-5-ylpropanamides via a solvent-dependent chemoselective reaction.
Authors of publication	Hao, Wen-Juan; Jiang, Bo; Tu, Shu-Jiang; Wu, Shan-Shan; Han, Zheng-Guo; Cao, Xu-Dong; Zhang, Xiao-Hong; Yan, Shu; Shi, Feng
Journal of publication	Journal of combinatorial chemistry
Year of publication	2009
Journal volume	11
Journal issue	2
Pages of publication	310 - 314
a	7.1563 ± 0.0012 Å
b	19.637 ± 0.002 Å
c	13.2746 ± 0.0018 Å
α	90°
β	101.74 ± 0.002°
γ	90°
Cell volume	1826.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0961
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1503640.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503640.cif
38828	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503640 via cif-deposit CGI script.	1503640.cif