Crystallography Open Database

Information card for entry 7221823

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Structure parameters

Common name	2,5,6-Trimethylbenzo[d]oxazole
Formula	C10 H11 N O
Calculated formula	C10 H11 N O
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	6.1944 ± 0.0002 Å
b	11.6799 ± 0.0003 Å
c	11.8941 ± 0.0003 Å
α	90°
β	94.528 ± 0.003°
γ	90°
Cell volume	857.85 ± 0.04 Å³
Cell temperature	100 ± 10 K
Ambient diffraction temperature	100 ± 10 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	0.0436
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1191
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221823.cif
176428	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.	7221823.cif
153515	2015-08-19	cif/ Adding structures of 7221823 via cif-deposit CGI script.	7221823.cif