Crystallography Open Database

Information card for entry 1503646

Preview

Coordinates	1503646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Cl N2 O2
Calculated formula	C19 H17 Cl N2 O2
Title of publication	Synthesis of Isoxazolo[5,4-b]pyridines by Microwave-Assisted Multi-Component Reactions in Water
Authors of publication	Tu, Shu-Jiang; Zhang, Xiao-Hong; Han, Zheng-Guo; Cao, Xu-Dong; Wu, Shan-Shan; Yan, Shu; Hao, Wen-Juan; Zhang, Ge; Ma, Ning
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2009
Journal volume	11
Journal issue	3
Pages of publication	428
a	11.7147 ± 0.0014 Å
b	6.9466 ± 0.0009 Å
c	20.785 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1691.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1503646.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503646.cif
38834	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503646 via cif-deposit CGI script.	1503646.cif