Crystallography Open Database

Information card for entry 4029766

Preview

Coordinates	4029766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 F12 O4
Calculated formula	C14 H16 F12 O4
SMILES	C1(C[C@H](OC(C[C@@H](O1)OCC)(C(F)(F)F)C(F)(F)F)OCC)(C(F)(F)F)C(F)(F)F
Title of publication	Acid catalyzed cyclodimerization of 2,2-bis(trifluoromethyl)-4-alkoxy-oxetanes and -thietanes. Synthesis of 2,2,6,6-tetrakis(trifluoromethyl)-4,8-dialkoxy-1,5-dioxocanes and 3,3,7,7-tetrakis(trifluoromethyl)-9-oxa-2,6-dithia-bicyclo[3.3.1]nonane.
Authors of publication	Petrov, Viacheslav A.; Marshall, Will
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2010
Journal volume	6
Pages of publication	46
a	10.243 ± 0.004 Å
b	5.633 ± 0.002 Å
c	15.676 ± 0.006 Å
α	90°
β	94.912 ± 0.005°
γ	90°
Cell volume	901.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178476 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029766.cif
120289	2014-07-14	cif/ Adding structures of 4029766, 4029767, 4029768, 4029769 via cif-deposit CGI script.	4029766.cif