Crystallography Open Database

Information card for entry 4109682

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Structure parameters

Formula	C32 H25 Br N O5 P
Calculated formula	C32 H25 Br N O5 P
SMILES	Brc1cccc(N(=O)=O)c1c1c(P(=O)(c2ccccc2)c2ccccc2)cc(OC)cc1OCc1ccccc1
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	10.1113 ± 0.0004 Å
b	10.0065 ± 0.0004 Å
c	27.0271 ± 0.0011 Å
α	90°
β	93.783 ± 0.001°
γ	90°
Cell volume	2728.61 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0481
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109682.cif
178842	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.	4109682.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109682.cif
58459	2012-05-28	cif/ Adding structures of 4109682 via cif-deposit CGI script.	4109682.cif