Crystallography Open Database

Information card for entry 1503647

Preview

Structure parameters

Formula	C16 H12 N2 O4
Calculated formula	C16 H12 N2 O4
SMILES	n1c2COC(=O)c2c(c2c1onc2C)c1ccc(OC)cc1
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	13.8513 ± 0.0016 Å
b	7.6116 ± 0.0011 Å
c	12.6732 ± 0.0015 Å
α	90°
β	95.592 ± 0.001°
γ	90°
Cell volume	1329.8 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1284
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503647.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.	1503647.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503647.cif
38835	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503647 via cif-deposit CGI script.	1503647.cif