Crystallography Open Database

Information card for entry 4038838

Preview

Coordinates	4038838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O2 S
Calculated formula	C16 H18 O2 S
Title of publication	Cu(I)/Chiral Bisoxazoline-Catalyzed Enantioselective Sommelet-Hauser Rearrangement of Sulfonium Ylides.
Authors of publication	Li, Shu-Sen; Wang, Jianbo
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	19
Pages of publication	12343 - 12358
a	9.6838 ± 0.0002 Å
b	8.3369 ± 0.0001 Å
c	9.8668 ± 0.0002 Å
α	90°
β	116.416 ± 0.002°
γ	90°
Cell volume	713.4 ± 0.03 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257151 (current)	2020-10-04	cif/ Updating files of 4038838 Original log message: Adding full bibliography for 4038838.cif.	4038838.cif
256745	2020-09-25	cif/ Adding structures of 4038838 via cif-deposit CGI script.	4038838.cif