Crystallography Open Database

Information card for entry 4087764

Preview

Coordinates	4087764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 O P S
Calculated formula	C24 H27 O P S
SMILES	c1ccc(cc1)P(c1c(CSC(C)(C)C)cccc1)c1c(cccc1)OC
Title of publication	ModularP-Chirogenic Phosphine-Sulfide Ligands: Clear Evidence for Both Electronic Effect andP-Chirality Driving Enantioselectivity in Palladium-Catalyzed Allylations
Authors of publication	Bayardon, Jérôme; Maronnat, Milène; Langlois, Adam; Rousselin, Yoann; Harvey, Pierre D.; Jugé, Sylvain
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4340
a	11.7254 ± 0.0005 Å
b	7.1457 ± 0.0003 Å
c	14.1714 ± 0.0006 Å
α	90°
β	113.567 ± 0.002°
γ	90°
Cell volume	1088.33 ± 0.08 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 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	0.0464
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα~1~
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236994 (current)	2019-11-24	cif/ Adding structures of 4087763, 4087764, 4087765, 4087766 via cif-deposit CGI script.	4087764.cif