Crystallography Open Database

Information card for entry 1559171

Preview

Coordinates	1559171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H37 Cl5 N P Pd
Calculated formula	C36 H37 Cl5 N P Pd
SMILES	[Pd]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH]2=C(N(c3c2cccc3)C)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.ClCCl.ClCCl.[Pd]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH]2=C(N(c3c2cccc3)C)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.ClCCl.ClCCl
Title of publication	Regiocontrol in the oxidative Heck reaction of indole by ligand-enabled switch of the regioselectivity-determining step
Authors of publication	Wang, Yu-Jie; Yuan, Chen-Hui; Chu, De-Zhao; Jiao, Lei
Journal of publication	Chemical Science
Year of publication	2020
a	10.4499 ± 0.0004 Å
b	11.5254 ± 0.0004 Å
c	15.955 ± 0.0005 Å
α	92.906 ± 0.003°
β	104.074 ± 0.003°
γ	111.149 ± 0.003°
Cell volume	1717.91 ± 0.12 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 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	0.0442
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
256691 (current)	2020-09-24	cif/ Adding structures of 1559170, 1559171 via cif-deposit CGI script.	1559171.cif