Crystallography Open Database

Information card for entry 1503323

Preview

Coordinates	1503323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H31 Fe N2 P S
Calculated formula	C37 H31 Fe N2 P S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7(P(c2ccccc2)c2ccccc2)[c]6([cH]51)[C@H](n1c2ccccc2nc1Sc1ccccc1)C
Title of publication	New chiral ferrocenyl P,S-ligands for highly diastereo-/enantioselective catalytic [3 + 2] cycloaddition of azomethine ylides with cyclic and acyclic enones.
Authors of publication	Zhang, Cheng; Yu, Sai-Bo; Hu, Xiang-Ping; Wang, Dao-Yong; Zheng, Zhuo
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	23
Pages of publication	5542 - 5545
a	11.9314 ± 0.0004 Å
b	14.6278 ± 0.0005 Å
c	17.7556 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3098.89 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0466
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1503323.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503323.cif
37198	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503323 via cif-deposit CGI script.	1503323.cif