Crystallography Open Database

Information card for entry 4109290

Preview

Coordinates	4109290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Br2 N
Calculated formula	C16 H17 Br2 N
SMILES	BrC[C@H]1[n+]2c([C@H]([C@H]1c1ccccc1)C)cccc2.[Br-].BrC[C@@H]1[n+]2c([C@@H]([C@@H]1c1ccccc1)C)cccc2.[Br-]
Title of publication	Regio- and Diastereoselective Decarboxylative Coupling of Heteroaromatic Alkanes
Authors of publication	Shelli R. Waetzig; Jon A. Tunge
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4138 - 4139
a	18.373 ± 0.005 Å
b	6.8736 ± 0.0018 Å
c	24.778 ± 0.006 Å
α	90°
β	93.551 ± 0.005°
γ	90°
Cell volume	3123.2 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1297
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
178838 (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 4/10/92.	4109290.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109290.cif
58055	2012-05-24	cif/ Adding structures of 4109290 via cif-deposit CGI script.	4109290.cif