Crystallography Open Database

Information card for entry 4109366

Preview

Coordinates	4109366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Fe O
Calculated formula	C18 H22 Fe O
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@@](O)(C)[C@@H]1C=CCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@](O)(C)[C@H]1C=CCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Highly Diastereoselective Synthesis of Homoallylic Alcohols Bearing Adjacent Quaternary Centers Using Substituted Allylic Zinc Reagents
Authors of publication	Hongjun Ren; Guillaume Dunet; Peter Mayer; Paul Knochel
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5376 - 5377
a	6.2036 ± 0.0002 Å
b	9.6857 ± 0.0002 Å
c	12.6242 ± 0.0003 Å
α	102.801 ± 0.0017°
β	95.8199 ± 0.0016°
γ	97.0683 ± 0.0015°
Cell volume	727.55 ± 0.03 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178839 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109366.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109366.cif
58132	2012-05-25	cif/ Adding structures of 4109366 via cif-deposit CGI script.	4109366.cif