Crystallography Open Database

Information card for entry 4515791

Preview

Coordinates	4515791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N2 O2 S
Calculated formula	C24 H24 N2 O2 S
SMILES	S(=O)(=O)(N/N=C/C(c1cc2ccccc2cc1)(CC=C)C=C)c1ccc(cc1)C
Title of publication	Pd-Catalyzed Umpolung of π‒Allylpalladium Intermediates: Assembly of All-Carbon α-Vinyl Quaternary Aldehydes through C(sp3)‒C(sp3) Coupling
Authors of publication	Wang, Huifei; Qiu, Shuxian; Wang, Sasa; Zhai, Hongbin
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11960
a	9.9646 ± 0.0015 Å
b	31.521 ± 0.005 Å
c	6.9339 ± 0.0007 Å
α	90°
β	101.603 ± 0.012°
γ	90°
Cell volume	2133.4 ± 0.5 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1276
Residual factor for significantly intense reflections	0.0965
Weighted residual factors for significantly intense reflections	0.2589
Weighted residual factors for all reflections included in the refinement	0.2933
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
225907 (current)	2019-11-10	cif/ Adding structures of 4515791 via cif-deposit CGI script.	4515791.cif