Crystallography Open Database

Information card for entry 7226790

Preview

Coordinates	7226790.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methoxyphenyl phenyl benzo cyclohepta benzofuran
Chemical name	6-(2-methoxyphenyl)-5a-phenyl-5aH-benzo[4,5]cyclohepta[1,2-b]benzofuran
Formula	C30 H22 O2
Calculated formula	C30 H22 O2
SMILES	O1c2c(C3=Cc4c(C=C(c5c(OC)cccc5)C13c1ccccc1)cccc4)cccc2
Title of publication	The intramolecular 5-exo, 7-endo-dig transition metal-free cyclization sequence of (2-alkynylphenyl) benzyl ethers: synthesis of seven-membered fused benzo[b]furans
Authors of publication	Gai, Rafaela; do Carmo Pinheiro, Roberto; Neto, José S. S.; Iglesias, Bernardo A.; Acunha, Thiago V.; Back, Davi F.; Zeni, Gilson
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	6648
a	15.6898 ± 0.0004 Å
b	10.314 ± 0.0002 Å
c	13.7275 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2221.45 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190221 (current)	2017-01-09	cif/ Updating files of 7226790, 7226791, 7226792 Original log message: Adding full bibliography for 7226790--7226792.cif.	7226790.cif
187309	2016-10-13	cif/ Adding structures of 7226790, 7226791, 7226792 via cif-deposit CGI script.	7226790.cif