Crystallography Open Database

Information card for entry 7135760

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Coordinates	7135760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 F3 O S
Calculated formula	C18 H17 F3 O S
Title of publication	Diastereoselective Synthesis of β-Hydroxy Allylic Tertiary Sulfides via Nickel/Photoredox Cooperative Catalysis
Authors of publication	Xu, Heyang; Wu, Zhixian; Shan, Jing-Ran; Shi, Lei
Journal of publication	Chemical Communications
Year of publication	2026
a	7.1812 ± 0.0002 Å
b	21.2592 ± 0.0006 Å
c	11.2046 ± 0.0003 Å
α	90°
β	91.832 ± 0.002°
γ	90°
Cell volume	1709.69 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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