Crystallography Open Database

Information card for entry 7241183

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Structure parameters

Chemical name	C18H15NO3S
Formula	C18 H15 N O3 S
Calculated formula	C18 H15 N O3 S
SMILES	S(c1ccc(/C=C2\C(=O)ON=C2c2ccc(OC)cc2)cc1)C
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	11.8019 ± 0.0001 Å
b	5.804 Å
c	22.3747 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1532.63 ± 0.019 Å³
Cell temperature	297 ± 0.3 K
Ambient diffraction temperature	297 ± 0.3 K
Number of distinct elements	5
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	0.0287
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	7241183.cif
255910	2020-09-05	cif/ Adding structures of 7241183, 7241184 via cif-deposit CGI script.	7241183.cif