Crystallography Open Database

Information card for entry 1518726

Preview

Coordinates	1518726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 F4 O3
Calculated formula	C22 H16 F4 O3
SMILES	Fc1c(c2ccccc2)cc(O)c(c1c1ccc(cc1)C(F)(F)F)C(=O)OCC
Title of publication	One-pot synthesis of 3,5-disubstituted and polysubstituted phenols from acyclic precursors.
Authors of publication	Qian, Jinlong; Yi, Wenbin; Huang, Xin; Miao, Yongbo; Zhang, Junkai; Cai, Chun; Zhang, Wei
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1090 - 1093
a	7.668 ± 0.003 Å
b	11.45 ± 0.004 Å
c	11.497 ± 0.004 Å
α	97.96 ± 0.006°
β	98.584 ± 0.006°
γ	103.944 ± 0.006°
Cell volume	952.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0502
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518726.cif
134873	2015-04-04	cif/ Updating files of 1518725, 1518726 Original log message: Adding full bibliography for 1518725--1518726.cif.	1518726.cif
131799	2015-02-13	cif/ Adding structures of 1518726 via cif-deposit CGI script.	1518726.cif