Crystallography Open Database

Information card for entry 4036729

Preview

Coordinates	4036729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F6 O2
Calculated formula	C17 H12 F6 O2
SMILES	O1[C@@](C(O)(C(F)(F)F)C(F)(F)F)([C@@H]1c1ccccc1)c1ccccc1.O1[C@](C(O)(C(F)(F)F)C(F)(F)F)([C@H]1c1ccccc1)c1ccccc1
Title of publication	Stereoselective PCO/POC-Rearrangement of P-C-Cage Phosphorane in the Reaction of 4,5-Dimethyl-2-(2-oxo-1,2-diphenyl)ethoxy-1,3,2-dioxaphospholane with Hexafluoroacetone.
Authors of publication	Mironov, Vladimir F.; Dimukhametov, Mudaris N.; Efimov, Sergey V.; Aminova, Roza M.; Karataeva, Farida Kh; Krivolapov, Dmitry B.; Mironova, Ekaterina V.; Klochkov, Vladimir V.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	14
Pages of publication	5837 - 5850
a	6.964 ± 0.007 Å
b	11.279 ± 0.012 Å
c	11.328 ± 0.012 Å
α	71.02 ± 0.011°
β	82.779 ± 0.012°
γ	75.326 ± 0.011°
Cell volume	813 ± 1.5 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	0.0953
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.489
Diffraction radiation probe	x-ray
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
235137 (current)	2019-11-23	cif/ Adding structures of 4036726, 4036727, 4036728, 4036729 via cif-deposit CGI script.	4036729.cif