Crystallography Open Database

Information card for entry 7061668

Preview

Coordinates	7061668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H23 F3 O3
Calculated formula	C33 H23 F3 O3
SMILES	O1c2c(C(=CC1(c1ccccc1)C(F)(F)F)/C(C(=O)c1ccccc1)=C(O)\C=C\c1ccccc1)cccc2
Title of publication	Highly diastereoselective annulation of 2-substituted 3-nitro-2H-chromenes with hemicurcuminoids and curcuminoids via a double and triple Michael reaction cascade
Authors of publication	Zimnitskiy, Nikolay S.; Barkov, Alexey Yu.; Kochnev, Ivan A.; Kutyashev, Igor B.; Korotaev, Vladislav Yu.; Sosnovskikh, Vyacheslav Ya.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	33
Pages of publication	16047 - 16057
a	11.9059 ± 0.0006 Å
b	13.1467 ± 0.0009 Å
c	16.8474 ± 0.0012 Å
α	95.452 ± 0.006°
β	94.131 ± 0.005°
γ	97.412 ± 0.005°
Cell volume	2593.6 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.1758
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.2033
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277672 (current)	2022-09-06	cif/ Updating files of 7061667, 7061668, 7061669, 7061670, 7061671 Original log message: Adding full bibliography for 7061667--7061671.cif.	7061668.cif
276935	2022-07-26	cif/ Adding structures of 7061667, 7061668, 7061669, 7061670, 7061671 via cif-deposit CGI script.	7061668.cif