Crystallography Open Database

Information card for entry 1549725

Preview

Coordinates	1549725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 F2 O2
Calculated formula	C15 H12 F2 O2
SMILES	FC1(F)Oc2cc(c3cc(cc(c3)C)C)ccc2O1
Title of publication	<i>meta</i>-C-H arylation of fluoroarenes <i>via</i> traceless directing group relay strategy.
Authors of publication	Font, Marc; Spencer, Andrew R. A.; Larrosa, Igor
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	35
Pages of publication	7133 - 7137
a	13.442 ± 0.002 Å
b	13.4424 ± 0.0016 Å
c	7.0546 ± 0.001 Å
α	90°
β	93.892 ± 0.014°
γ	90°
Cell volume	1271.8 ± 0.3 Å³
Cell temperature	149.9 ± 0.4 K
Ambient diffraction temperature	149.9 ± 0.4 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	0.1303
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
228839 (current)	2019-11-17	cif/ Updating files of 1549724, 1549725 Original log message: Adding full bibliography for 1549724--1549725.cif.	1549725.cif
209246	2018-07-25	cif/ Adding structures of 1549724, 1549725 via cif-deposit CGI script.	1549725.cif