Crystallography Open Database

Information card for entry 7221920

7221919 << 7221920 >> 7221921

Preview

Coordinates	7221920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O3
Calculated formula	C17 H13 N O3
SMILES	O1N=C(/C(=C/c2ccc(OC)cc2)C1=O)c1ccccc1
Title of publication	Isoxazolone-based single crystals with large second harmonic generation effect
Authors of publication	Zhang, Xinyuan; Jiang, Xingxing; Li, Yin; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	38
Pages of publication	7316
a	11.482 ± 0.003 Å
b	6.0114 ± 0.0013 Å
c	19.382 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1337.8 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
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.	7221920.cif
171019	2015-12-09	cif/ Updating files of 7221920 Original log message: Adding full bibliography for 7221920.cif.	7221920.cif
153750	2015-08-28	cif/ Adding structures of 7221920 via cif-deposit CGI script.	7221920.cif