Crystallography Open Database

Information card for entry 4515818

Preview

Coordinates	4515818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21.5 F6 N3.5 P Pd
Calculated formula	C23 H21.5 F6 N3.5 P Pd
SMILES	[Pd]123([n]4ccccc4N4C=1N(c1c4cccc1)C)C[CH]2=[CH]3c1ccccc1.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Pd-Catalyzed Asymmetric Cyclopropanation Reaction of Acyclic Amides with Allyl and Polyenyl Carbonates. Experimental and Computational Studies for the Origin of Cyclopropane Formation
Authors of publication	Huang, Jian-Qiang; Liu, Wei; Zheng, Bao-Hui; Liu, Xiu Yan; Yang, Zhen; Ding, Chang-Hua; Li, Hao; Peng, Qian; Hou, Xue-Long
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	1964
a	11.993 ± 0.003 Å
b	17.981 ± 0.004 Å
c	22.586 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4871 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
225923 (current)	2019-11-10	cif/ Adding structures of 4515818 via cif-deposit CGI script.	4515818.cif