Crystallography Open Database

Information card for entry 1505815

Preview

Coordinates	1505815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 B Fe N O P
Calculated formula	C20 H25 B Fe N O P
SMILES	[BH3][P@@]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)N(C)[C@@H](C)[C@@H](c2ccccc2)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	7.3574 ± 0.0015 Å
b	15.976 ± 0.003 Å
c	16.707 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1963.8 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	0.76
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.	1505815.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505815.cif
47761	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505815 via cif-deposit CGI script.	1505815.cif