Crystallography Open Database

Information card for entry 1545253

Preview

Coordinates	1545253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 F13 O2
Calculated formula	C16 H9 F13 O2
SMILES	O1c2c(C=O)cccc2CC1CC(F)(F)C(C(F)(C(C(F)(F)C(F)(F)F)(F)F)F)(F)F
Title of publication	Palladium-Catalyzed Fluoroalkylative Cyclization of Olefins.
Authors of publication	Liao, Jianhua; Fan, Lianfeng; Guo, Wei; Zhang, Zhenming; Li, Jiawei; Zhu, Chuanle; Ren, Yanwei; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	1008 - 1011
a	5.5613 ± 0.0011 Å
b	12.363 ± 0.003 Å
c	13.729 ± 0.003 Å
α	97.92 ± 0.03°
β	99.81 ± 0.03°
γ	99.47 ± 0.03°
Cell volume	904 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2112
Residual factor for significantly intense reflections	0.155
Weighted residual factors for significantly intense reflections	0.4315
Weighted residual factors for all reflections included in the refinement	0.4729
Goodness-of-fit parameter for all reflections included in the refinement	1.628
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
193637 (current)	2017-03-04	cif/ Updating files of 1545253 Original log message: Adding full bibliography for 1545253.cif.	1545253.cif
192039	2017-02-14	cif/ Adding structures of 1545253 via cif-deposit CGI script.	1545253.cif