Crystallography Open Database

Information card for entry 1559149

Preview

Coordinates	1559149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 N3 O3 Pd S
Calculated formula	C24 H25 N3 O3 Pd S
SMILES	[Pd]1234N(c5c6[n]2cccc6ccc5)C(=O)C[CH]3=[CH]4CCCCN1S(=O)(=O)c1ccc(cc1)C
Title of publication	Controlling Cyclization Pathways in Palladium(II)-Catalyzed Intramolecular Alkene Hydrofunctionalization via Substrate Directivity
Authors of publication	Wang, Xin; Li, Zi-Qi; Mai, Binh Khanh; Gurak, John A.; Xu, Jessica E.; Tran, Van T.; Ni, Hui-Qi; Liu, Zhen; Liu, Zhonglin; Yang, Kin; Xiang, Rong; Liu, Peng; Engle, Keary M.
Journal of publication	Chemical Science
Year of publication	2020
a	8.296 ± 0.0009 Å
b	11.0174 ± 0.0014 Å
c	12.5614 ± 0.0012 Å
α	111.695 ± 0.003°
β	91.745 ± 0.003°
γ	93.375 ± 0.004°
Cell volume	1063.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
256636 (current)	2020-09-23	cif/ Adding structures of 1559149 via cif-deposit CGI script.	1559149.cif