Crystallography Open Database

Information card for entry 4029768

Preview

Coordinates	4029768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 F6 N0 O2
Calculated formula	C9 H12 F6 O2
SMILES	OC(/C=C/OC(C)(C)C)(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	10.1499 ± 0.0012 Å
b	10.1499 ± 0.0012 Å
c	22.75 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2343.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4029768.cif
120289	2014-07-14	cif/ Adding structures of 4029766, 4029767, 4029768, 4029769 via cif-deposit CGI script.	4029768.cif