Crystallography Open Database

Information card for entry 7117446

Preview

Coordinates	7117446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 O3
Calculated formula	C22 H18 O3
SMILES	O(c1ccc(cc1)c1oc2c(c1c1ccc(OC)cc1)cccc2)C
Title of publication	A one-pot domino C-H, C-C activation in coumarins: a fast track to 2,3-diaryl benzo[b]furans.
Authors of publication	Khoobi, Mehdi; Molaverdi, Fatemeh; Jafarpour, Farnaz; Abbasnia, Masoumeh; Kubicki, Maciej; Shafiee, Abbas
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	58
Pages of publication	11713 - 11716
a	8.6642 ± 0.0002 Å
b	20.3575 ± 0.0003 Å
c	10.1977 ± 0.0002 Å
α	90°
β	115.123 ± 0.003°
γ	90°
Cell volume	1628.53 ± 0.07 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0388
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
141479 (current)	2015-07-09	cif/ Adding structures of 7117446 via cif-deposit CGI script.	7117446.cif