Crystallography Open Database

Information card for entry 4025981

Preview

Coordinates	4025981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 Cl N2 O4
Calculated formula	C11 H9 Cl N2 O4
SMILES	c1(ccc(cc1C=C1C(C)=N(OC1)=O)Cl)N(=O)=O
Title of publication	Synthesis of Isoxazoline N-Oxides via [Hydroxy(tosyloxy)iodo]benzene (HTIB)-Mediated Oxidative N-O Coupling
Authors of publication	Mustafa J. Raihan; Veerababurao Kavala; Pateliya Mujjamil Habib; Qiao-Zhi Guan; Chun-Wei Kuo; Ching-Fa Yao
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	424 - 434
a	7.6607 ± 0.0003 Å
b	7.7335 ± 0.0003 Å
c	10.9132 ± 0.0004 Å
α	106.496 ± 0.002°
β	96.783 ± 0.002°
γ	106.6 ± 0.002°
Cell volume	579.96 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0509
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1239
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178438 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025981.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025981.cif
37390	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025981 via cif-deposit CGI script.	4025981.cif