Crystallography Open Database

Information card for entry 1507027

Preview

Coordinates	1507027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 Fe N2 O3 P
Calculated formula	C37 H35 Fe N2 O3 P
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C1OCCN=1)[cH]1[cH]5[cH]6[cH]7[c]81P(Oc1ccc2ccccc2c1c1c2ccccc2ccc1O)N(CC)CC
Title of publication	Construction of chiral quaternary carbon centers by Pd-catalyzed asymmetric allylic substitution with P,N-1,1'-ferrocene ligands.
Authors of publication	Hou, Xue-Long; Sun, Na
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	24
Pages of publication	4399 - 4401
a	9.2256 ± 0.0004 Å
b	16.5536 ± 0.0008 Å
c	21.0141 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3209.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0995
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0539
Goodness-of-fit parameter for all reflections included in the refinement	0.645
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.	1507027.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507027.cif
51621	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507027 via cif-deposit CGI script.	1507027.cif