Crystallography Open Database

Information card for entry 7061252

Preview

Coordinates	7061252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Cl F N2 O
Calculated formula	C24 H16 Cl F N2 O
SMILES	Clc1ccc(c2c(n3N(c4c(c3c2F)cccc4)C)C(=O)c2ccccc2)cc1
Title of publication	Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the presence of Cu(ii): efficient synthesis of [5,5]-annulated N-fused heterocycles
Authors of publication	Motornov, Vladimir A.; Tabolin, Andrey A.; Ioffe, Sema L.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	9
Pages of publication	4134 - 4141
a	27.2572 ± 0.0012 Å
b	10.8688 ± 0.0005 Å
c	13.4118 ± 0.0006 Å
α	90°
β	109.945 ± 0.002°
γ	90°
Cell volume	3735 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273401 (current)	2022-03-05	cif/ Updating files of 7061251, 7061252, 7061253 Original log message: Adding full bibliography for 7061251--7061253.cif.	7061252.cif
272266	2022-01-27	cif/ Adding structures of 7061251, 7061252, 7061253 via cif-deposit CGI script.	7061252.cif