Crystallography Open Database

Information card for entry 4517319

Preview

Coordinates	4517319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O
Calculated formula	C18 H18 O
SMILES	O=C1C(C)C(C)(C)c2c1ccc(c2)c1ccccc1
Title of publication	Ni-Catalyzed 1,2-Acyl Migration Reactions Triggered by C‒C Bond Activation of Ketones
Authors of publication	Jiang, Cheng; Lu, Hong; Xu, Wen-Hua; Wu, Jianing; Yu, Tian-Yang; Xu, Peng-Fei; Wei, Hao
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	1947 - 1953
a	11.5972 ± 0.0005 Å
b	9.6059 ± 0.0004 Å
c	13.0289 ± 0.0005 Å
α	90°
β	107.205 ± 0.004°
γ	90°
Cell volume	1386.49 ± 0.1 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257042 (current)	2020-10-04	cif/ Updating files of 4517319, 4517320 Original log message: Adding full bibliography for 4517319--4517320.cif.	4517319.cif
246971	2020-01-18	cif/ Adding structures of 4517319 via cif-deposit CGI script.	4517319.cif