Crystallography Open Database

Information card for entry 4109689

Preview

Coordinates	4109689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br N2 O6
Calculated formula	C24 H19 Br N2 O6
SMILES	Brc1cccc(N(=O)=O)c1c1c(OC)cccc1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
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	10.5941 ± 0.0013 Å
b	10.6543 ± 0.0013 Å
c	11.8832 ± 0.0015 Å
α	96.817 ± 0.002°
β	116.02 ± 0.002°
γ	104.097 ± 0.002°
Cell volume	1129.2 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0789
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
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.	4109689.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109689.cif
58466	2012-05-28	cif/ Adding structures of 4109689 via cif-deposit CGI script.	4109689.cif