Crystallography Open Database

Information card for entry 7241184

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Structure parameters

Formula	C24 H17 N O3
Calculated formula	C24 H17 N O3
SMILES	O1N=C(c2ccc(OC)cc2)C(=C\c2ccc3c(c2)Cc2c3cccc2)\C1=O
Title of publication	Rational Structure Design of Isoxazolone-based Crystals with Large Second-Order Optical Nonlinearity
Authors of publication	Gao, Mingxiao; Zhang, Xinyuan; Guo, Yangwu; Yao, Jiyong; Zhang, Guochun; Hu, Zhanggui; Wu, Yicheng
Journal of publication	CrystEngComm
Year of publication	2020
a	26.8338 ± 0.0004 Å
b	5.8195 ± 0.0001 Å
c	11.9509 ± 0.0002 Å
α	90°
β	104.299 ± 0.001°
γ	90°
Cell volume	1808.43 ± 0.05 Å³
Cell temperature	296.7 ± 0.4 K
Ambient diffraction temperature	296.7 ± 0.4 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241184.cif
255910	2020-09-05	cif/ Adding structures of 7241183, 7241184 via cif-deposit CGI script.	7241184.cif