Crystallography Open Database

Information card for entry 7245993

Preview

Coordinates	7245993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 O2
Calculated formula	C22 H18 O2
SMILES	O1C(=O)C(c2c1ccc(c2)C)(c1ccccc1)Cc1ccccc1
Title of publication	DTBP-mediated cross-dehydrogenative coupling of 3-aryl benzofuran-2(3H)-ones with toluenes/phenols for all-carbon quaternary centers
Authors of publication	Tong, Zhou; Peng, Xinju; Tang, Zhi; Yang, Weijun; Deng, Wei; Yin, Shuang-Feng; Kambe, Nobuaki; Qiu, Renhua
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	54
Pages of publication	35215 - 35220
a	16.6597 ± 0.0009 Å
b	9.1073 ± 0.0004 Å
c	10.5974 ± 0.0006 Å
α	90°
β	94.571 ± 0.005°
γ	90°
Cell volume	1602.78 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279830 (current)	2022-12-10	cif/ Adding structures of 7245993 via cif-deposit CGI script.	7245993.cif