Crystallography Open Database

Information card for entry 1568041

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Coordinates	1568041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 O3 S
Calculated formula	C16 H14 O3 S
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	7.6531 ± 0.0005 Å
b	10.1518 ± 0.0007 Å
c	18.1461 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1409.82 ± 0.17 Å³
Cell temperature	219 K
Ambient diffraction temperature	219 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	0.0242
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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