Crystallography Open Database

Information card for entry 7226984

Preview

Coordinates	7226984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 F O2
Calculated formula	C13 H13 F O2
SMILES	FC(=C1/C(=O)CCC1)/c1ccc(OC)cc1
Title of publication	Silver-initiated radical ring expansion/fluorination of ethynyl cyclobutanols: efficient synthesis of monofluoroethenyl cyclopentanones
Authors of publication	Tian, Qingshan; Chen, Bin; Zhang, Guozhu
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	23
Pages of publication	6236
a	14.2255 ± 0.0014 Å
b	6.0009 ± 0.0006 Å
c	13.9246 ± 0.0013 Å
α	90°
β	114.398 ± 0.001°
γ	90°
Cell volume	1082.53 ± 0.18 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
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	0.066
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
190222 (current)	2017-01-09	cif/ Updating files of 7226984 Original log message: Adding full bibliography for 7226984.cif.	7226984.cif
187777	2016-11-03	cif/ Adding structures of 7226984 via cif-deposit CGI script.	7226984.cif