Crystallography Open Database

Information card for entry 4102399

Preview

Coordinates	4102399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 Cl2 N O
Calculated formula	C21 H31 Cl2 N O
Title of publication	Tandem β-Alkylation-α-Arylation of Amines by Carbolithiation and Rearrangement of N-Carbamoyl Enamines (Vinyl Ureas)
Authors of publication	Jonathan Clayden; Morgan Donnard; Julien Lefranc; Alberto Minassi; Daniel J. Tetlow
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	6624 - 6625
a	8.1672 ± 0.001 Å
b	14.7597 ± 0.0017 Å
c	18.591 ± 0.002 Å
α	105.912 ± 0.002°
β	94.878 ± 0.002°
γ	94.771 ± 0.002°
Cell volume	2134.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178769 (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 4/10/23.	4102399.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102399.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102399.cif
25272	2011-09-10	../uploads/cif-deposit/cod/cif Adding structures of 4102399 via cif-deposit CGI script.	4102399.cif