Crystallography Open Database

Information card for entry 4515820

Preview

Coordinates	4515820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H45 Cl3 F3 Fe N2 O6 P Pd S
Calculated formula	C48 H45 Cl3 F3 Fe N2 O6 P Pd S
SMILES	[Pd]123([P@@](N(CC)CC)(Oc4c(c5c(O)ccc6ccccc56)c5c(cccc5)cc4)[c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[cH]4[cH]9[cH]%10[cH]%11[c]%124C4=[N]1CCO4)C[CH]2=[CH]3c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.ClC(Cl)Cl
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	11.5846 ± 0.0011 Å
b	16.3753 ± 0.0015 Å
c	25.133 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4767.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	10
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	0.0807
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
225925 (current)	2019-11-10	cif/ Adding structures of 4515820 via cif-deposit CGI script.	4515820.cif