Crystallography Open Database

Information card for entry 1557646

Preview

Coordinates	1557646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O5
Calculated formula	C19 H19 Br O5
SMILES	Brc1cc2O[C@H]([C@@H](c2cc1OC)C(=O)OCC)c1ccc(OC)cc1.Brc1cc2O[C@@H]([C@H](c2cc1OC)C(=O)OCC)c1ccc(OC)cc1
Title of publication	Radical α-addition involved electrooxidative [3 + 2] annulation of phenols and electron-deficient alkenes
Authors of publication	Zhao, Qiang; Jin, Ji-Kang; Wang, Jie; Zhang, Feng-Lian; Wang, Yi-Feng
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	3909 - 3913
a	8.9606 ± 0.0003 Å
b	9.9217 ± 0.0004 Å
c	11.8105 ± 0.0004 Å
α	72.29 ± 0.003°
β	88.75 ± 0.003°
γ	63.972 ± 0.004°
Cell volume	891.12 ± 0.07 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0312
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257382 (current)	2020-10-06	cif/ Updating files of 1557646 Original log message: Adding full bibliography for 1557646.cif.	1557646.cif
251607	2020-05-05	cif/ Updating files of 1557646 Original log message: Adding full bibliography for 1557646.cif.	1557646.cif
249643	2020-03-24	cif/ Adding structures of 1557646 via cif-deposit CGI script.	1557646.cif