Crystallography Open Database

Information card for entry 7153159

Preview

Coordinates	7153159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 F5 O S
Calculated formula	C10 H7 F5 O S
SMILES	S(c1ccc2ccccc2c1O)(F)(F)(F)(F)F
Title of publication	Preparations of SF5- and CF3-substituted arenes utilizing the 7-oxabicyclo[2.2.1]hept-2-ene synthones.
Authors of publication	Ponomarenko, Maxim V.; Lummer, Katrin; Fokin, Andrey A.; Serguchev, Yurii A.; Bassil, Bassem S.; Röschenthaler, Gerd-Volker
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	46
Pages of publication	8103 - 8112
a	6.337 ± 0.003 Å
b	10.385 ± 0.005 Å
c	15.832 ± 0.008 Å
α	96.304 ± 0.011°
β	90.56 ± 0.011°
γ	99.26 ± 0.011°
Cell volume	1021.7 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153159.cif
124221	2014-09-25	cif/7 Fixing Z values and formulae for several entries.	7153159.cif
90709	2013-11-18	cif/ Adding structures of 7153158, 7153159, 7153160 via cif-deposit CGI script.	7153159.cif