Crystallography Open Database

Information card for entry 4125685

Preview

Coordinates	4125685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 F2 O2 S
Calculated formula	C11 H10 F2 O2 S
SMILES	S(=O)(=O)([C@]12CC[C@H]1C2)c1cc(F)cc(F)c1
Title of publication	Strain-Release Heteroatom Functionalization: Development, Scope, and Stereospecificity.
Authors of publication	Lopchuk, Justin M.; Fjelbye, Kasper; Kawamata, Yu; Malins, Lara R.; Pan, Chung-Mao; Gianatassio, Ryan; Wang, Jie; Prieto, Liher; Bradow, James; Brandt, Thomas A.; Collins, Michael R.; Elleraas, Jeff; Ewanicki, Jason; Farrell, William; Fadeyi, Olugbeminiyi O.; Gallego, Gary M.; Mousseau, James J.; Oliver, Robert; Sach, Neal W.; Smith, Jason K.; Spangler, Jillian E.; Zhu, Huichin; Zhu, Jinjiang; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	3209 - 3226
a	6.7986 ± 0.0006 Å
b	11.0791 ± 0.0009 Å
c	13.905 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1047.36 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
193082 (current)	2017-03-04	cif/ Adding structures of 4125685 via cif-deposit CGI script.	4125685.cif