Crystallography Open Database

Information card for entry 1505816

Preview

Coordinates	1505816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Fe N O2 P
Calculated formula	C21 H24 Fe N O2 P
SMILES	c1ccccc1[C@@H]1[C@H](C)N(C)[P@@](=O)([c]23[c]4([cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)C)O1
Title of publication	Oxazaphospholidine-oxide as an efficient ortho-directing group for the diastereoselective deprotonation of ferrocene.
Authors of publication	Vinci, Daniele; Mateus, Nuno; Wu, Xiaofeng; Hancock, Fred; Steiner, Alexander; Xiao, Jianliang
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	2
Pages of publication	215 - 218
a	11.2546 ± 0.0012 Å
b	7.2839 ± 0.0008 Å
c	23.607 ± 0.003 Å
α	90°
β	102.734 ± 0.002°
γ	90°
Cell volume	1887.6 ± 0.4 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	0.0484
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
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.	1505816.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505816.cif
47762	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505816 via cif-deposit CGI script.	1505816.cif