Crystallography Open Database

Information card for entry 4121188

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Structure parameters

Formula	C25 H18 O
Calculated formula	C25 H18 O
SMILES	O=C1C=Cc2ccccc2C21c1ccccc1C(=C2c1ccccc1)C
Title of publication	RuII-Catalyzed Vinylative Dearomatization of Naphthols via a C(sp2)-H Bond Activation Approach
Authors of publication	Jiang Nan; Zhijun Zuo; Lei Luo; Lu Bai; Huayu Zheng; Yini Yuan; Jingjing Liu; Xinjun Luan; Yaoyu Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17306 - 17309
a	9.488 ± 0.005 Å
b	20.058 ± 0.011 Å
c	10.155 ± 0.006 Å
α	90°
β	113.57 ± 0.009°
γ	90°
Cell volume	1771.4 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.2091
Weighted residual factors for all reflections included in the refinement	0.2458
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121188.cif
179013	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121188.cif
107365	2014-03-18	cif/ Adding structures of 4121188 via cif-deposit CGI script.	4121188.cif