Crystallography Open Database

Information card for entry 1503641

Preview

Coordinates	1503641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 O9
Calculated formula	C25 H22 O9
SMILES	O1C(=O)C2(C(=O)OC1(C)C)[C@@H](CC(=O)C[C@@H]2c1cc2OCOc2cc1)c1cc2OCOc2cc1
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	6.8061 ± 0.0008 Å
b	22.23 ± 0.003 Å
c	14.9656 ± 0.0016 Å
α	90°
β	99.243 ± 0.002°
γ	90°
Cell volume	2234.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.3029
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.1917
Weighted residual factors for all reflections included in the refinement	0.2599
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
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.	1503641.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503641.cif
38829	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503641 via cif-deposit CGI script.	1503641.cif