Crystallography Open Database

Information card for entry 4087760

Preview

Coordinates	4087760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N3 O2 Pd
Calculated formula	C15 H17 N3 O2 Pd
SMILES	[Pd]12(N(c3n(=[O]1)cccc3)C(=O)C(C2)(C)C)[n]1ccccc1
Title of publication	Palladium-Catalyzed Selective β-Arylation of Aliphatic Amides Using a Removable N,O-Bidentate Auxiliary
Authors of publication	Zhang, Shou-Kun; Yang, Xin-Yan; Zhao, Xue-Mei; Li, Peng-Xiang; Niu, Jun-Long; Song, Mao-Ping
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4331
a	9.3447 ± 0.0013 Å
b	16.9532 ± 0.0017 Å
c	10.208 ± 0.0012 Å
α	90°
β	110.152 ± 0.015°
γ	90°
Cell volume	1518.2 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0415
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236990 (current)	2019-11-24	cif/ Adding structures of 4087760, 4087761 via cif-deposit CGI script.	4087760.cif