Crystallography Open Database

Information card for entry 4107713

Preview

Coordinates	4107713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O3
Calculated formula	C20 H18 O3
SMILES	O1[C@]2([C@@H]1C=C([C@@H](C2)c1ccccc1)C(=O)OC)c1ccccc1.O1[C@@]2([C@H]1C=C([C@H](C2)c1ccccc1)C(=O)OC)c1ccccc1
Title of publication	Tandem Michael Addition/Ylide Epoxidation for the Synthesis of Highly Functionalized Cyclohexadiene Epoxide Derivatives
Authors of publication	Qing-Gang Wang; Xian-Ming Deng; Ben-Hu Zhu; Long-Wu Ye; Xiu-Li Sun; Chuan-Ying Li; Chun-Yin Zhu; Qi Shen; Yong Tang
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5408 - 5409
a	17.481 ± 0.017 Å
b	10.909 ± 0.01 Å
c	8.872 ± 0.008 Å
α	90°
β	92.071 ± 0.018°
γ	90°
Cell volume	1691 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.2114
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2453
Weighted residual factors for all reflections included in the refinement	0.3628
Goodness-of-fit parameter for all reflections included in the refinement	0.871
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
178823 (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 4/10/77.	4107713.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107713.cif
55862	2012-05-07	cif/ Adding structures of 4107713 via cif-deposit CGI script.	4107713.cif