Crystallography Open Database

Information card for entry 1566996

Preview

Coordinates	1566996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O S
Calculated formula	C15 H15 N O S
SMILES	S(N(C)C(=O)c1ccccc1)c1ccc(cc1)C
Title of publication	Directed, nickel-catalyzed 1,2-alkylsulfenylation of alkenyl carbonyl compounds.
Authors of publication	Li, Zi-Qi; He, Wen-Ji; Ni, Hui-Qi; Engle, Keary M.
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	22
Pages of publication	6567 - 6572
a	15.7788 ± 0.0018 Å
b	5.6659 ± 0.0007 Å
c	16.0675 ± 0.0019 Å
α	90°
β	116.848 ± 0.003°
γ	90°
Cell volume	1281.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276602 (current)	2022-07-06	cif/ Updating files of 1566996, 1566997 Original log message: Adding full bibliography for 1566996--1566997.cif.	1566996.cif
275557	2022-05-20	cif/ Adding structures of 1566996, 1566997 via cif-deposit CGI script.	1566996.cif