Crystallography Open Database

Information card for entry 1508083

Preview

Coordinates	1508083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl N2 O4
Calculated formula	C20 H18 Cl N2 O4
SMILES	Clc1ccc(C(=O)NN2[C@H]([C@H](CC2=O)c2ccccc2)C(=O)OCC)cc1.Clc1ccc(C(=O)NN2[C@@H]([C@@H](CC2=O)c2ccccc2)C(=O)OCC)cc1
Title of publication	Cooperative catalysis by carbenes and Lewis acids in a highly stereoselective route to gamma-lactams.
Authors of publication	Raup, Dustin E. A.; Cardinal-David, Benoit; Holte, Dane; Scheidt, Karl A.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	9
Pages of publication	766 - 771
a	13.5724 ± 0.0002 Å
b	19.5079 ± 0.0003 Å
c	7.0896 ± 0.0001 Å
α	90°
β	98.542 ± 0.001°
γ	90°
Cell volume	1856.28 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0777
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508083.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508083.cif
62629	2012-07-09	cif/ Adding structures of 1508083 via cif-deposit CGI script.	1508083.cif