Crystallography Open Database

Information card for entry 4115634

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Structure parameters

Formula	C40 H41 Fe N2 O3 P
Calculated formula	C160 H164 Fe4 N8 O12 P4
Title of publication	Highly Regio- and Enantioselective Pd-Catalyzed Allylic Alkylation and Amination of Monosubstituted Allylic Acetates with Novel Ferrocene P,N-Ligands
Authors of publication	Shu-Li You; Xia-Zhen Zhu; Yu-Mei Luo; Xue-Long Hou; Li-Xin Dai
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7471 - 7472
a	13.701 ± 0.003 Å
b	19.894 ± 0.002 Å
c	13.366 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3643.1 ± 1.2 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 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 significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.043
Goodness-of-fit parameter for significantly intense reflections	1.44
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115634.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115634.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115634.cif
69236	2012-12-04	cif/ Adding structures of 4115634 via cif-deposit CGI script.	4115634.cif