Crystallography Open Database

Information card for entry 4103797

Preview

Coordinates	4103797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N O6
Calculated formula	C31 H29 N O6
SMILES	C1(=O)N(c2ccccc2O1)C(=O)[C@@H]1[C@@H]2[C@H]1[C@H](c1ccccc1)O[C@]2(Cc1ccccc1)C(=O)OC(C)(C)C.C1(=O)N(c2ccccc2O1)C(=O)[C@H]1[C@H]2[C@@H]1[C@@H](c1ccccc1)O[C@@]2(Cc1ccccc1)C(=O)OC(C)(C)C
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	8.252 ± 0.003 Å
b	9.571 ± 0.003 Å
c	17.007 ± 0.005 Å
α	97.352 ± 0.004°
β	97.916 ± 0.004°
γ	101.042 ± 0.004°
Cell volume	1289.2 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1189
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.	4103797.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103797.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103797.cif
28272	2011-10-24	../uploads/cif-deposit/cod/cif Adding structures of 4103797 via cif-deposit CGI script.	4103797.cif