Crystallography Open Database

Information card for entry 4115636

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Structure parameters

Formula	C44 H41 Fe N2 O3 P
Calculated formula	C88 H82 Fe2 N4 O6 P2
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	11.69 ± 0.001 Å
b	11.872 ± 0.002 Å
c	13.39 ± 0.001 Å
α	90°
β	92.229 ± 0.008°
γ	90°
Cell volume	1856.9 ± 0.4 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.045
Goodness-of-fit parameter for significantly intense reflections	1.42
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.	4115636.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.	4115636.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115636.cif
69238	2012-12-04	cif/ Adding structures of 4115636 via cif-deposit CGI script.	4115636.cif