Crystallography Open Database

Information card for entry 7159919

Preview

Coordinates	7159919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H17 F O3 S
Calculated formula	C27 H17 F O3 S
SMILES	S(=O)(C1=C(C2(C=CC(=O)C=C2)c2c(cccc2)C1=O)c1ccc(F)cc1)c1ccccc1
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	10.85251 ± 0.00018 Å
b	9.76803 ± 0.00017 Å
c	20.3019 ± 0.0003 Å
α	90°
β	99.4241 ± 0.0017°
γ	90°
Cell volume	2123.11 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0637
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	7159919.cif
291361	2024-04-26	cif/ Adding structures of 7159918, 7159919 via cif-deposit CGI script.	7159919.cif