Crystallography Open Database

Information card for entry 1514673

Preview

Coordinates	1514673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 F3 O3
Calculated formula	C12 H15 F3 O3
Title of publication	Copper(i)-catalyzed diastereoselective hydroxytrifluoromethylation of dienes accelerated by phosphine ligands
Authors of publication	Lu, Deng-Fu; Zhu, Cheng-Liang; Xu, Hao
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2478
a	10.4133 ± 0.0003 Å
b	12.3601 ± 0.0004 Å
c	16.6001 ± 0.0006 Å
α	111.7 ± 0.002°
β	102.333 ± 0.002°
γ	93.499 ± 0.002°
Cell volume	1916.15 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1287
Residual factor for significantly intense reflections	0.1206
Weighted residual factors for significantly intense reflections	0.4204
Weighted residual factors for all reflections included in the refinement	0.4381
Goodness-of-fit parameter for all reflections included in the refinement	2.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514673.cif
110219	2014-04-18	cif/ Adding structures of 1514673 via cif-deposit CGI script.	1514673.cif