Crystallography Open Database

Information card for entry 4109690

Preview

Coordinates	4109690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br N O2
Calculated formula	C14 H10 Br N O2
SMILES	Brc1cccc2NC(=O)c3c(c12)c(OC)ccc3
Title of publication	Synthesis of Tetra-ortho-substituted, Phosphorus-Containing and Carbonyl-Containing Biaryls Utilizing a Diels-Alder Approach
Authors of publication	Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9109 - 9116
a	9.788 ± 0.002 Å
b	9.0708 ± 0.0018 Å
c	14.037 ± 0.003 Å
α	90°
β	100.856 ± 0.003°
γ	90°
Cell volume	1224 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178842 (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 4/10/96.	4109690.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109690.cif
58467	2012-05-28	cif/ Adding structures of 4109690 via cif-deposit CGI script.	4109690.cif