Crystallography Open Database

Information card for entry 7156474

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Coordinates	7156474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Cl O
Calculated formula	C23 H17 Cl O
Title of publication	Hydroarylation of unsaturated carbon-carbon bonds in cross-conjugated enynones under the action of superacid CF<sub>3</sub>SO<sub>3</sub>H or acidic zeolite HUSY. Reaction mechanism and DFT study on cationic intermediate species.
Authors of publication	Aleksandrova, Maiia I.; Lozovskiy, Stanislav V.; Saulnier, Steve; Golovanov, Alexander A.; Boyarskaya, Irina A.; Vasilyev, Aleksander V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	42
Pages of publication	7891 - 7902
a	6.2318 ± 0.0001 Å
b	19.0611 ± 0.0003 Å
c	30.5102 ± 0.0004 Å
α	90°
β	95.174 ± 0.001°
γ	90°
Cell volume	3609.39 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.057
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
230687 (current)	2019-11-17	cif/ Updating files of 7156474, 7156475, 7156476, 7156477, 7156478, 7156479 Original log message: Adding full bibliography for 7156474--7156479.cif.	7156474.cif
211315	2018-10-04	cif/ Adding structures of 7156474, 7156475, 7156476, 7156477, 7156478, 7156479 via cif-deposit CGI script.	7156474.cif