Crystallography Open Database

Information card for entry 7246219

Preview

Coordinates	7246219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O4
Calculated formula	C18 H15 N O4
SMILES	O(C)c1ccc(/C=C\2C(=NOC2=O)c2ccc(OC)cc2)cc1
Title of publication	Synthesis and characterization of a new isoxazolone-based nonlinear optical crystal: MPMOI
Authors of publication	Yang, Ying; Zhao, Jianjuan; Zhang, Xinyuan; Hu, Zhanggui; Wu, Yicheng
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	8
Pages of publication	1313 - 1318
a	3.958 ± 0.0002 Å
b	18.2868 ± 0.0008 Å
c	20.5693 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1488.79 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281410 (current)	2023-03-04	cif/ Updating files of 7246219 Original log message: Adding full bibliography for 7246219.cif.	7246219.cif
280711	2023-02-01	cif/ Adding structures of 7246219 via cif-deposit CGI script.	7246219.cif