Crystallography Open Database

Information card for entry 1506087

Preview

Coordinates	1506087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Br Fe N O3
Calculated formula	C16 H20 Br Fe N O3
SMILES	C[CH]1=[CH]2[CH]3=[CH](C4CCCN4CC(=C\Br)/C)[Fe]123(C#[O])(C#[O])C#[O]
Title of publication	Stereoselective synthesis of 2-dienyl-substituted pyrrolidines using an eta4-dienetricarbonyliron complex as the stereodirecting element: Elaboration to the pyrrolizidine skeleton.
Authors of publication	Williams, Iwan; Kariuki, Benson M.; Reeves, Keith; Cox, Liam R.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4389 - 4392
a	7.3427 ± 0.0002 Å
b	10.3573 ± 0.0002 Å
c	12.6116 ± 0.0003 Å
α	69.111 ± 0.001°
β	86.301 ± 0.001°
γ	87.873 ± 0.001°
Cell volume	894.11 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506087.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506087.cif
47986	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506086, 1506087 via cif-deposit CGI script.	1506087.cif