Crystallography Open Database

Information card for entry 7233505

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Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	O1N=C(c2ccccc2)/C(=C/c2ccc(N(C)C)cc2)C1=O
Title of publication	Synthesis of donor-acceptor molecules based on isoxazolones for investigation of their nonlinear optical properties
Authors of publication	Di Jiang; Zheng Xue; Yongjun Li; Huibiao Liu; Wensheng Yang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	5694 - 5700
a	21.092 ± 0.013 Å
b	6.521 ± 0.003 Å
c	12.149 ± 0.007 Å
α	90°
β	119.587 ± 0.008°
γ	90°
Cell volume	1453.1 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0556
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233505.cif
217775	2019-08-28	cif/ Adding structures of 7233505 via cif-deposit CGI script.	7233505.cif