Crystallography Open Database

Information card for entry 1554882

Preview

Coordinates	1554882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 F3 O5
Calculated formula	C14 H13 F3 O5
SMILES	FC(F)(F)[C@]1(Oc2cccc3CCO[C@H](c23)[C@@H]1C(=O)OC)O.FC(F)(F)[C@@]1(Oc2cccc3CCO[C@@H](c23)[C@H]1C(=O)OC)O
Title of publication	Copper-catalyzed highly diastereoselective cross-dehydrogenative coupling between 8-hydroxyisochromanes and 1,3-dicarbonyl compounds
Authors of publication	Zhang, Zhen; Tu, Yong-Qiang; Zhang, Xiao-Ming; Zhang, Fu-Min; Wang, Shao-Hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	13
Pages of publication	2275
a	6.4241 ± 0.0006 Å
b	10.1906 ± 0.0011 Å
c	11.3167 ± 0.0014 Å
α	68.951 ± 0.011°
β	83.144 ± 0.009°
γ	83.818 ± 0.008°
Cell volume	684.79 ± 0.14 Å³
Cell temperature	294.9 ± 0.7 K
Ambient diffraction temperature	294.9 ± 0.7 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	0.0494
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
238177 (current)	2019-11-24	cif/ Adding structures of 1554881, 1554882, 1554883, 1554884 via cif-deposit CGI script.	1554882.cif