Crystallography Open Database

Information card for entry 7221824

Preview

Coordinates	7221824.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-Dimethylbenzo[1,2-d:5,4-d']bis(oxazole)
Formula	C10 H8 N2 O2
Calculated formula	C10 H8 N2 O2
Title of publication	One-pot synthesis of benzoxazoles via the metal-free ortho-C-H functionalization of phenols with nitroalkanes
Authors of publication	Aksenov, Nicolai A.; Aksenov, Alexander V.; Nadein, Oleg N.; Aksenov, Dmitrii A.; Smirnov, Alexander N.; Rubin, Michael
Journal of publication	RSC Adv.
Year of publication	2015
a	3.8346 ± 0.0001 Å
b	8.0536 ± 0.0003 Å
c	13.7021 ± 0.0005 Å
α	90°
β	94.664 ± 0.003°
γ	90°
Cell volume	421.75 ± 0.02 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221824.cif
153516	2015-08-19	cif/ Adding structures of 7221824 via cif-deposit CGI script.	7221824.cif