Crystallography Open Database

Information card for entry 7159144

Preview

Coordinates	7159144.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4B
Formula	C22 H18 F2 O3
Calculated formula	C22 H18 F2 O3
SMILES	FC1=C[C@@]2(F)[C@]31C(=O)C1=C(c4c(cc5OCOc5c4)C1)[C@]3(CCCC)C=C2.FC1=C[C@]2(F)[C@@]31C(=O)C1=C(c4c(cc5OCOc5c4)C1)[C@@]3(CCCC)C=C2
Title of publication	Carbene-controlled regioselectivity in photochemical cascades.
Authors of publication	Di Filippo, Mara; Baumann, Marcus
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	14
Pages of publication	2930 - 2934
a	7.8043 ± 0.0001 Å
b	7.9255 ± 0.0001 Å
c	14.7343 ± 0.0001 Å
α	74.454 ± 0.001°
β	77.638 ± 0.001°
γ	88.287 ± 0.001°
Cell volume	857.296 ± 0.017 Å³
Cell temperature	100.55 ± 0.1 K
Ambient diffraction temperature	100.55 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
283457 (current)	2023-05-05	cif/ Updating files of 7159144, 7159145, 7159146 Original log message: Adding full bibliography for 7159144--7159146.cif.	7159144.cif
280743	2023-02-02	cif/ Adding structures of 7159144, 7159145, 7159146 via cif-deposit CGI script.	7159144.cif