Crystallography Open Database

Information card for entry 1502909

Preview

Coordinates	1502909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Fe N3 P S
Calculated formula	C36 H36 Fe N3 P S
SMILES	[Fe]12345678([c]9([C@H](n%10nnc(c%10SC(C)(C)C)c%10ccccc%10)C)[c]1([cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Highly endo-selective and enantioselective 1,3-dipolar cycloaddition of azomethine ylide with alpha-enones catalyzed by a silver(I)/ThioClickFerrophos complex.
Authors of publication	Oura, Ichiro; Shimizu, Kenta; Ogata, Kenichi; Fukuzawa, Shin-Ichi
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	1752 - 1755
a	10.478 ± 0.003 Å
b	10.566 ± 0.003 Å
c	28.685 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3175.7 ± 1.6 Å³
Cell temperature	123.1 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 significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.1965
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502909.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502909.cif
36861	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502909 via cif-deposit CGI script.	1502909.cif