Crystallography Open Database

Information card for entry 1574706

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Coordinates	1574706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O3 S
Calculated formula	C18 H18 O3 S
Title of publication	Enantioselective synthesis of 1,2-disubstituted thiocyclobutanes via Michael addition
Authors of publication	Robert, Emma G. L.; Waser, Jerome
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	26
Pages of publication	12115 - 12121
a	19.0857 ± 0.0003 Å
b	5.32972 ± 0.00008 Å
c	31.1946 ± 0.0004 Å
α	90°
β	92.5193 ± 0.0014°
γ	90°
Cell volume	3170.09 ± 0.08 Å³
Cell temperature	139.98 ± 0.1 K
Ambient diffraction temperature	139.98 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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