Crystallography Open Database

Information card for entry 7159049

Preview

Coordinates	7159049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N3 O3
Calculated formula	C22 H21 N3 O3
SMILES	On1c([n+](c(c1C)C)C)C(c1ccccc1)c1c(noc1[O-])c1ccccc1
Title of publication	Assembly of isoxazol-5-one with 2-unsubstituted imidazole <i>N</i>-oxides and aldehydes.
Authors of publication	Uvarova, Ekaterina S.; Kutasevich, Anton V.; Lipatov, Egor S.; Mityanov, Vitaly S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	3
Pages of publication	651 - 659
a	8.1378 ± 0.0001 Å
b	24.1686 ± 0.0004 Å
c	10.0882 ± 0.0002 Å
α	90°
β	111.523 ± 0.001°
γ	90°
Cell volume	1845.79 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0536
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
283495 (current)	2023-05-05	cif/ Updating files of 7159049, 7159050, 7159051, 7159052 Original log message: Adding full bibliography for 7159049--7159052.cif.	7159049.cif
280029	2022-12-24	cif/ Adding structures of 7159049, 7159050, 7159051, 7159052 via cif-deposit CGI script.	7159049.cif