Crystallography Open Database

Information card for entry 1571582

Preview

Coordinates	1571582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 O3 S
Calculated formula	C20 H24 O3 S
SMILES	S1(=O)(=O)CC[C@@H](C1)CCCc1ccc(OCc2ccccc2)cc1
Title of publication	CoH-catalyzed asymmetric remote hydroalkylation of heterocyclic alkenes: a rapid approach to chiral five-membered S- and O-heterocycles.
Authors of publication	Zhao, Lingzi; Liu, Feipeng; Zhuang, Yan; Shen, Mengyang; Xue, Jing; Wang, Xuchao; Zhang, Yuting; Rong, Zi-Qiang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	23
Pages of publication	8888 - 8895
a	6.243 ± 0.002 Å
b	8.03 ± 0.003 Å
c	19.073 ± 0.007 Å
α	90°
β	94.875 ± 0.01°
γ	90°
Cell volume	952.7 ± 0.6 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.104
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.242
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292922 (current)	2024-07-05	cif/ Updating files of 1571582 Original log message: Adding full bibliography for 1571582.cif.	1571582.cif
291758	2024-05-08	cif/ Adding structures of 1571582 via cif-deposit CGI script.	1571582.cif