Crystallography Open Database

Information card for entry 4036376

Preview

Coordinates	4036376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H41 Fe3 N O2
Calculated formula	C39 H41 Fe3 N O2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C1OC([C@@H](N=1)C(C)C)(C)C)C(O)([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Synthesis of Ferrocene Oxazoline N,O ligands and Their Application in Asymmetric Ethyl- and Phenylzinc Additions to Aldehydes.
Authors of publication	Nottingham, Chris; Benson, Robert; Müller-Bunz, Helge; Guiry, Patrick J.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	10163 - 10176
a	22.5647 ± 0.0003 Å
b	9.7136 ± 0.0002 Å
c	15.1484 ± 0.0002 Å
α	90°
β	104.989 ± 0.002°
γ	90°
Cell volume	3207.32 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
234620 (current)	2019-11-23	cif/ Adding structures of 4036372, 4036373, 4036374, 4036375, 4036376, 4036377 via cif-deposit CGI script.	4036376.cif