Crystallography Open Database

Information card for entry 1503638

Preview

Coordinates	1503638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 Br2 N6 O6
Calculated formula	C42 H40 Br2 N6 O6
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	7.147 ± 0.001 Å
b	12.501 ± 0.0014 Å
c	13.094 ± 0.0016 Å
α	118.506 ± 0.002°
β	99.047 ± 0.001°
γ	93.074 ± 0.001°
Cell volume	1004 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1503638.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503638.cif
38826	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503638 via cif-deposit CGI script.	1503638.cif