Crystallography Open Database

Information card for entry 4109685

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Structure parameters

Formula	C43 H53 N O5 P
Calculated formula	C40 H46 N O5 P
SMILES	P(=O)(c1cc(OC)cc(OCc2ccccc2)c1c1c(N(=O)=O)cccc1c1c(cccc1C)C)(C1CCCCC1)C1CCCCC1
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	11.473 ± 0.0009 Å
b	8.8646 ± 0.0007 Å
c	36.722 ± 0.003 Å
α	90°
β	93.992 ± 0.001°
γ	90°
Cell volume	3725.7 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4109685.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.	4109685.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109685.cif
58462	2012-05-28	cif/ Adding structures of 4109685 via cif-deposit CGI script.	4109685.cif