Crystallography Open Database

Information card for entry 1514746

Preview

Coordinates	1514746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 F3 O2
Calculated formula	C18 H17 F3 O2
SMILES	FC(F)(F)[C@]1(OC[C@H]([C@H](C1)c1ccccc1)c1ccccc1)O
Title of publication	Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
Authors of publication	Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4146
a	19.358 ± 0.01 Å
b	9.419 ± 0.005 Å
c	8.186 ± 0.004 Å
α	90°
β	90.979 ± 0.016°
γ	90°
Cell volume	1492.4 ± 1.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1514746.cif
110241	2014-04-18	cif/ Adding structures of 1514743, 1514744, 1514745, 1514746 via cif-deposit CGI script.	1514746.cif