Crystallography Open Database

Information card for entry 4514388

Preview

Coordinates	4514388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 F6 N3 P Pd
Calculated formula	C23 H22 F6 N3 P Pd
SMILES	[Pd]123([n]4ccccc4CN4C=1N(c1c4cccc1)C)C[CH]2=[CH]3c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
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	11.7229 ± 0.0007 Å
b	13.9765 ± 0.0009 Å
c	13.8227 ± 0.0008 Å
α	90°
β	91.721 ± 0.001°
γ	90°
Cell volume	2263.8 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
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	0.0364
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
227502 (current)	2019-11-12	cif/ Updating files of 4514387, 4514388 Original log message: Adding full bibliography for 4514387--4514388.cif.	4514388.cif
206113	2018-02-04	cif/ Adding structures of 4514388 via cif-deposit CGI script.	4514388.cif