Crystallography Open Database

Information card for entry 7159930

Preview

Coordinates	7159930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N3 O2
Calculated formula	C23 H21 N3 O2
SMILES	O=C(C(=C(c1n(C)c(C)c(C)n1)\c1ccc(OC)cc1)/C#N)c1ccccc1
Title of publication	Three-component cascade reaction of 3-ketonitriles, 2-unsubstituted imidazole <i>N</i>-oxides, and aldehydes.
Authors of publication	Uvarova, Ekaterina S.; Kutasevich, Anton V.; Lipatov, Egor S.; Pytskii, Ivan S.; Raitman, Oleg A.; Selivantev, Yuriy M.; Mityanov, Vitaly S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	21
Pages of publication	4297 - 4308
a	28.6642 ± 0.0005 Å
b	8.551 ± 0.0002 Å
c	17.5757 ± 0.0003 Å
α	90°
β	116.701 ± 0.001°
γ	90°
Cell volume	3848.55 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.054
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
293284 (current)	2024-07-05	cif/ Updating files of 7159930, 7159931, 7159932, 7159933 Original log message: Adding full bibliography for 7159930--7159933.cif.	7159930.cif
291469	2024-05-03	cif/ Adding structures of 7159930, 7159931, 7159932, 7159933 via cif-deposit CGI script.	7159930.cif