Crystallography Open Database

Information card for entry 4117640

Preview

Coordinates	4117640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O3 S
Calculated formula	C21 H22 N2 O3 S
SMILES	S(=O)(=O)(N1CC(=C)[C@H]([C@]1(c1c(OC)cccc1)C)C#N)c1ccc(cc1)C
Title of publication	Enantioselective Construction of Pyrrolidines by Palladium-Catalyzed Asymmetric [3 + 2] Cycloaddition of Trimethylenemethane with Imines
Authors of publication	Barry M. Trost; Steven M. Silverman
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4941 - 4954
a	8.9014 ± 0.0002 Å
b	11.7597 ± 0.0002 Å
c	17.7704 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1860.17 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0259
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178947 (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 4/11/76.	4117640.cif
74761	2013-03-03	cif/ Adding structures of 4117640 via cif-deposit CGI script.	4117640.cif