Crystallography Open Database

Information card for entry 7117798

Preview

Coordinates	7117798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 O
Calculated formula	C25 H18 O
SMILES	o1c2cc3c(cc2c(c1c1ccccc1)Cc1ccccc1)cccc3
Title of publication	Palladium-catalyzed bisarylation of 3-alkylbenzofurans to 3-arylalkyl-2-arylbenzofurans on water: tandem C(sp3)-H and C(sp2)-H activation reactions of 3-alkylbenzofurans
Authors of publication	Beom Shin Cho; Young Keun Chung
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14543
a	8.2582 ± 0.0002 Å
b	6.2091 ± 0.0002 Å
c	17.8371 ± 0.0005 Å
α	90°
β	103.148 ± 0.0014°
γ	90°
Cell volume	890.64 ± 0.04 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223.15 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7117798.html