Crystallography Open Database

Information card for entry 4107715

Preview

Coordinates	4107715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O2
Calculated formula	C19 H19 Br O2
SMILES	Brc1ccc([C@@H]2[C@@H]3CO[C@@H](C3)[C@@](O)(C2)c2ccccc2)cc1.Brc1ccc([C@H]2[C@H]3CO[C@H](C3)[C@](O)(C2)c2ccccc2)cc1
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	6.2797 ± 0.0015 Å
b	24.896 ± 0.006 Å
c	10.252 ± 0.002 Å
α	90°
β	93.604 ± 0.004°
γ	90°
Cell volume	1599.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4107715.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107715.cif
55864	2012-05-07	cif/ Adding structures of 4107715 via cif-deposit CGI script.	4107715.cif