Crystallography Open Database

Information card for entry 1568042

Preview

Coordinates	1568042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 O2 S
Calculated formula	C16 H14 O2 S
SMILES	S(=O)(c1c(cccc1C#C)C)c1ccccc1OC
Title of publication	Rhodium-catalyzed enantioselective C-H alkynylation of sulfoxides in diverse patterns: desymmetrization, kinetic resolution, and parallel kinetic resolution.
Authors of publication	Kong, Lingheng; Zou, Yun; Li, Xiao-Xi; Zhang, Xue-Peng; Li, Xingwei
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	2
Pages of publication	317 - 322
a	7.6856 ± 0.0003 Å
b	10.0965 ± 0.0004 Å
c	18.0404 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1399.89 ± 0.1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
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	0.0358
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1568042.html