Crystallography Open Database

Information card for entry 1519420

1519419 << 1519420 >> 1519421

Preview

Coordinates	1519420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 F O2 S
Calculated formula	C17 H17 F O2 S
SMILES	FC(C1S(=O)(=O)CCC1)(c1ccccc1)c1ccccc1
Title of publication	Can acyclic conformational control be achieved via a sulfur‒fluorine gauche effect?
Authors of publication	Thiehoff, C.; Holland, M. C.; Daniliuc, C.; Houk, K. N.; Gilmour, R.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	6
Pages of publication	3565
a	14.663 ± 0.0003 Å
b	9.5972 ± 0.0003 Å
c	10.7876 ± 0.0004 Å
α	90°
β	109.646 ± 0.002°
γ	90°
Cell volume	1429.7 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138472 (current)	2015-06-07	cif/ Updating files of 1519418, 1519419, 1519420, 1519421, 1519422 Original log message: Adding full bibliography for 1519418--1519422.cif.	1519420.cif
135799	2015-05-09	cif/ Adding structures of 1519418, 1519419, 1519420, 1519421, 1519422 via cif-deposit CGI script.	1519420.cif