Crystallography Open Database

Information card for entry 7156478

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Coordinates	7156478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 O S
Calculated formula	C21 H16 O S
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	7.6982 ± 0.0005 Å
b	12.0382 ± 0.0007 Å
c	17.5134 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1623.01 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0566
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7156478.cif
211315	2018-10-04	cif/ Adding structures of 7156474, 7156475, 7156476, 7156477, 7156478, 7156479 via cif-deposit CGI script.	7156478.cif