Crystallography Open Database

Information card for entry 1557086

Preview

Coordinates	1557086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 O8
Calculated formula	C25 H28 O8
SMILES	COc1cc(c(c(c2cc(c(cc2OC)OC)OC)c1)O)c1c(cc(OC)c(OC)c1)OC
Title of publication	Sulfoxide-mediated oxidative cross-coupling of phenols
Authors of publication	He, Zhen; Perry, Gregory J. P.; Procter, David J.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	7
Pages of publication	2001 - 2005
a	29.9022 ± 0.0018 Å
b	11.0935 ± 0.0006 Å
c	13.4816 ± 0.0007 Å
α	90°
β	99.73 ± 0.005°
γ	90°
Cell volume	4407.8 ± 0.4 Å³
Cell temperature	149.9 ± 0.3 K
Ambient diffraction temperature	149.9 ± 0.3 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1557086.html