Crystallography Open Database

Information card for entry 7230043

Preview

Coordinates	7230043.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethyl 2-(5-(4-nitrophenyl)isoxazol-4-yl)-2-ox
Chemical name	ethyl 2-(5-(4-nitrophenyl)isoxazol-4-yl)-2-oxoacetate
Formula	C13 H10 N2 O6
Calculated formula	C13 H10 N2 O6
SMILES	o1ncc(C(=O)C(=O)OCC)c1c1ccc(cc1)N(=O)=O
Title of publication	Development of methodologies for the regioselective synthesis of four series of regioisomer isoxazoles from β-enamino diketones
Authors of publication	Silva, Raí G. M.; da Silva, Michael J. V.; Jacomini, Andrey P.; Moura, Sidnei; Back, Davi F.; Basso, Ernani A.; Rosa, Fernanda A.
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	9
Pages of publication	4773
a	12.6326 ± 0.0013 Å
b	14.5578 ± 0.0013 Å
c	7.3585 ± 0.0007 Å
α	90°
β	106.635 ± 0.003°
γ	90°
Cell volume	1296.6 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0777
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
205690 (current)	2018-01-26	cif/ Adding structures of 7230043, 7230044, 7230045, 7230046 via cif-deposit CGI script.	7230043.cif