Crystallography Open Database

Information card for entry 4131156

Preview

Coordinates	4131156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16 O2
Calculated formula	C30 H16 O2
SMILES	o1c2c(c3ccccc3cc2)c2c3c(ccc12)ccc1oc2c(c31)c1ccccc1cc2
Title of publication	Metal-Free Approach to Biaryls from Phenols and Aryl Sulfoxides by Temporarily Sulfur-Tethered Regioselective C-H/C-H Coupling.
Authors of publication	Yanagi, Tomoyuki; Otsuka, Shinya; Kasuga, Yuko; Fujimoto, Keisuke; Murakami, Kei; Nogi, Keisuke; Yorimitsu, Hideki; Osuka, Atsuhiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	44
Pages of publication	14582 - 14585
a	8.1656 ± 0.0012 Å
b	15.1358 ± 0.0014 Å
c	15.7979 ± 0.0016 Å
α	90°
β	102.468 ± 0.0019°
γ	90°
Cell volume	1906.5 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0341
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241436 (current)	2019-11-25	cif/ Adding structures of 4131156 via cif-deposit CGI script.	4131156.cif