Crystallography Open Database

Information card for entry 7159918

Preview

Coordinates	7159918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 Cl F O3 S
Calculated formula	C28 H18 Cl F O3 S
SMILES	S(=O)(c1ccccc1)C1=C(c2ccc(cc2)C)C2(C=C(Cl)C(=O)C=C2)c2c(C1=O)cc(F)cc2
Title of publication	BF<sub>3</sub>·Et<sub>2</sub>O-assisted synthesis of sulfinylated spiro[5.5]trienones from biaryl ynones.
Authors of publication	Roy, Barnali; Kuila, Puspendu; Jha, Sangam; Sarkar, Debayan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	21
Pages of publication	4292 - 4296
a	20.5567 ± 0.0002 Å
b	11.19093 ± 0.00014 Å
c	9.50595 ± 0.00012 Å
α	90°
β	90°
γ	90°
Cell volume	2186.83 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.0452
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
293286 (current)	2024-07-05	cif/ Updating files of 7159918, 7159919 Original log message: Adding full bibliography for 7159918--7159919.cif.	7159918.cif
291361	2024-04-26	cif/ Adding structures of 7159918, 7159919 via cif-deposit CGI script.	7159918.cif