Crystallography Open Database

Information card for entry 4117641

Preview

Coordinates	4117641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 N8 O8 S4
Calculated formula	C52 H48 N8 O8 S4
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	7.7604 ± 0.0013 Å
b	9.8685 ± 0.0017 Å
c	18.125 ± 0.003 Å
α	90°
β	114.522 ± 0.006°
γ	90°
Cell volume	1262.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	4117641.cif
74762	2013-03-03	cif/ Adding structures of 4117641 via cif-deposit CGI script.	4117641.cif