Crystallography Open Database

Information card for entry 4103796

Preview

Coordinates	4103796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 O7
Calculated formula	C28 H28 O7
SMILES	C#Cc1ccccc1[C@H]1C(=C([C@@](Cc2ccccc2)(C(=O)OC(C)(C)C)O1)C(=O)OC)C(=O)OC.C#Cc1ccccc1[C@@H]1C(=C([C@](Cc2ccccc2)(C(=O)OC(C)(C)C)O1)C(=O)OC)C(=O)OC
Title of publication	Unusually Reactive and Selective Carbonyl Ylides for Three-Component Cycloaddition Reactions
Authors of publication	Andrew DeAngelis; Michael T. Taylor; Joseph M. Fox
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	1101 - 1105
a	8.523 ± 0.005 Å
b	10.054 ± 0.006 Å
c	16.299 ± 0.009 Å
α	72.654 ± 0.008°
β	80.74 ± 0.008°
γ	70.202 ± 0.008°
Cell volume	1251.6 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178783 (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 4/10/37.	4103796.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103796.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103796.cif
28271	2011-10-24	../uploads/cif-deposit/cod/cif Adding structures of 4103796 via cif-deposit CGI script.	4103796.cif