Crystallography Open Database

Information card for entry 4517848

Preview

Coordinates	4517848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 N2 O2 Pd
Calculated formula	C25 H24 N2 O2 Pd
Title of publication	Remote γ-C(sp3)‒H Alkylation of Aliphatic Carboxamides via an Unexpected Regiodetermining Pd Migration Process: Reaction Development and Mechanistic Study
Authors of publication	Li, Ya; Zhang, Pan; Liu, Yue-Jin; Yu, Zhi-Xiang; Shi, Bing-Feng
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	8212 - 8222
a	9.3968 ± 0.0005 Å
b	9.484 ± 0.0005 Å
c	11.9025 ± 0.0006 Å
α	103.496 ± 0.005°
β	93.933 ± 0.004°
γ	90.76 ± 0.004°
Cell volume	1028.55 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
257025 (current)	2020-10-04	cif/ Updating files of 4517848, 4517849 Original log message: Adding full bibliography for 4517848--4517849.cif.	4517848.cif
254232	2020-07-14	cif/ Adding structures of 4517848 via cif-deposit CGI script.	4517848.cif