Crystallography Open Database

Information card for entry 4517849

Preview

Coordinates	4517849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N4 O2 Pd
Calculated formula	C19 H24 N4 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	14.1106 ± 0.001 Å
b	6.7889 ± 0.0005 Å
c	20.7976 ± 0.0017 Å
α	90°
β	92.295 ± 0.007°
γ	90°
Cell volume	1990.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4517849.cif
254233	2020-07-14	cif/ Adding structures of 4517849 via cif-deposit CGI script.	4517849.cif