Crystallography Open Database

Information card for entry 4104791

Preview

Coordinates	4104791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 N O4
Calculated formula	C26 H25 N O4
SMILES	O([C@@]1(C[C@H](N(C1=O)Cc1ccc(OC)cc1)c1ccccc1)c1ccccc1)C(=O)C
Title of publication	Cr(III)(salen)Cl Catalyzed Enantioselective Intramolecular Addition of Tertiary Enamides to Ketones: A General Access to Enantioenriched 1H-Pyrrol-2(3H)-one Derivatives Bearing a Hydroxylated Quaternary Carbon Atom
Authors of publication	Luo Yang; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10390 - 10391
a	7.1582 ± 0.0014 Å
b	12.936 ± 0.003 Å
c	11.286 ± 0.002 Å
α	90°
β	91.01 ± 0.03°
γ	90°
Cell volume	1044.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
178793 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47.	4104791.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104791.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104791.cif
29821	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104791 via cif-deposit CGI script.	4104791.cif