Crystallography Open Database

Information card for entry 4104942

Preview

Coordinates	4104942.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	09082a
Formula	C20 H23 Br4 N
Calculated formula	C20 H23 Br4 N
SMILES	[C@@H]12[C@@H](Br)CCC[C@@H]1[C@H](c1cccc[n+]21)c1cc(cc(c1)C)C.Br[Br-]Br
Title of publication	Palladium-Catalyzed Regio-, Diastereo-, and Enantioselective Benzylic Allylation of 2-Substituted Pyridines
Authors of publication	Barry M. Trost; David A. Thaisrivongs
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12056 - 12057
a	7.966 ± 0.002 Å
b	8.544 ± 0.002 Å
c	31.115 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2117.7 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0331
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178795 (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 4/10/49.	4104942.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104942.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104942.cif
30071	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104942 via cif-deposit CGI script.	4104942.cif