Crystallography Open Database

Information card for entry 4036381

Preview

Coordinates	4036381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Cl2 Fe N3 O2
Calculated formula	C30 H32 Cl2 Fe N3 O2
SMILES	[Fe]12(Cl)(Cl)[N]3=C(OC(C)(C)[C@@H]3C(C)C)c3ccccc3[N]1c1ccccc1C=1OC[C@@H](N21)Cc1ccccc1
Title of publication	Synthesis of Bis(oxazoline) Ligands Possessing C-5 gem-Disubstitution and Their Application in Asymmetric Friedel-Crafts Alkylations.
Authors of publication	O'Reilly, Steven; Aylward, Miriam; Keogh-Hansen, Caoimhe; Fitzpatrick, Brian; McManus, Helen A.; 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	10177 - 10186
a	8.4077 ± 0.0001 Å
b	17.5482 ± 0.0003 Å
c	9.456 ± 0.0002 Å
α	90°
β	94.439 ± 0.002°
γ	90°
Cell volume	1390.95 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0298
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
234622 (current)	2019-11-23	cif/ Adding structures of 4036378, 4036379, 4036380, 4036381, 4036382, 4036383 via cif-deposit CGI script.	4036381.cif