Crystallography Open Database

Information card for entry 4117638

Preview

Coordinates	4117638.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	07159a
Formula	C16 H20 Cl N O2
Calculated formula	C16 H20 Cl N O2
SMILES	Clc1ccc([C@@H]2N(CC(=C)C2)C(=O)OC(C)(C)C)cc1
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	5.824 ± 0.0006 Å
b	12.8616 ± 0.0012 Å
c	20.943 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1568.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0414
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4117638.cif
74759	2013-03-03	cif/ Adding structures of 4117638 via cif-deposit CGI script.	4117638.cif