Crystallography Open Database

Information card for entry 4125682

Preview

Coordinates	4125682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 O2 S
Calculated formula	C10 H10 O2 S
SMILES	S(=O)(=O)(C12C(C1)C2)c1ccccc1
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	5.93 ± 0.0003 Å
b	7.2867 ± 0.0005 Å
c	20.9055 ± 0.0013 Å
α	90°
β	90.331 ± 0.003°
γ	90°
Cell volume	903.31 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0435
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
193079 (current)	2017-03-04	cif/ Adding structures of 4125682 via cif-deposit CGI script.	4125682.cif