Crystallography Open Database

Information card for entry 7159050

Preview

Coordinates	7159050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N3 O6
Calculated formula	C25 H27 N3 O6
SMILES	[O-]c1onc(c2ccccc2)c1C(c1ccc(OC)c(OC)c1OC)c1n(O)c(c([n+]1C)C)C
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	8.3902 ± 0.0002 Å
b	11.0278 ± 0.0002 Å
c	14.1048 ± 0.0003 Å
α	70.487 ± 0.001°
β	84.727 ± 0.001°
γ	72.34 ± 0.001°
Cell volume	1172.06 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.062
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7159050.cif
280029	2022-12-24	cif/ Adding structures of 7159049, 7159050, 7159051, 7159052 via cif-deposit CGI script.	7159050.cif