Crystallography Open Database

Information card for entry 7061587

Preview

Coordinates	7061587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 O
Calculated formula	C25 H24 O
SMILES	O=C(c1ccccc1)C[C@H]1c2c(c(C)c(cc2)C)[C@@H](c2ccccc2)C1.O=C(c1ccccc1)C[C@@H]1c2c(c(C)c(cc2)C)[C@H](c2ccccc2)C1
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	9.4843 ± 0.0007 Å
b	5.6568 ± 0.0006 Å
c	34.252 ± 0.003 Å
α	90°
β	96.212 ± 0.008°
γ	90°
Cell volume	1826.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1501
Residual factor for significantly intense reflections	0.1357
Weighted residual factors for significantly intense reflections	0.3563
Weighted residual factors for all reflections included in the refinement	0.3642
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7061587.cif
275900	2022-06-08	cif/ Adding structures of 7061586, 7061587, 7061588 via cif-deposit CGI script.	7061587.cif