Crystallography Open Database

Information card for entry 7061586

Preview

Coordinates	7061586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 O
Calculated formula	C23 H20 O
SMILES	C(c1ccccc1)(c1ccccc1)C/C=C/C(=O)c1ccccc1
Title of publication	Reactions of linear conjugated dienone structures with arenes under superelectrophilic activation conditions. An experimental and theoretical study of intermediate multicentered electrophilic species
Authors of publication	Kochurin, Matvei A.; Ismagilova, Alina R.; Zakusilo, Dmitriy N.; Khoroshilova, Olesya V.; Boyarskaya, Irina A.; Vasilyev, Aleksander V.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	25
Pages of publication	12041 - 12053
a	5.7804 ± 0.0003 Å
b	8.8933 ± 0.0007 Å
c	16.351 ± 0.0011 Å
α	87.212 ± 0.006°
β	84.983 ± 0.005°
γ	89.862 ± 0.006°
Cell volume	836.34 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
276655 (current)	2022-07-06	cif/ Updating files of 7061586, 7061587, 7061588 Original log message: Adding full bibliography for 7061586--7061588.cif.	7061586.cif
275900	2022-06-08	cif/ Adding structures of 7061586, 7061587, 7061588 via cif-deposit CGI script.	7061586.cif