Crystallography Open Database

Information card for entry 4112137

Preview

Coordinates	4112137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O3 S
Calculated formula	C18 H17 N O3 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1C=CC(=O)C[C@@H]1c1ccccc1
Title of publication	Chiral Copper Complexes of Phosphino Sulfenyl Ferrocenes as Efficient Catalysts for Enantioselective Formal Aza Diels-Alder Reactions of N-Sulfonyl Imines
Authors of publication	Olga García Mancheño; Ramón Gómez Arrayás; Juan C. Carretero
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	456 - 457
a	10.0002 ± 0.0008 Å
b	10.4496 ± 0.0008 Å
c	16.0871 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1681.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0304
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178892 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112137.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112137.cif
64499	2012-08-17	cif/ Adding structures of 4112137 via cif-deposit CGI script.	4112137.cif