Crystallography Open Database

Information card for entry 7159121

Preview

Coordinates	7159121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O2
Calculated formula	C22 H20 N2 O2
SMILES	N1(C(=O)[C@H]2[C@H](C#C)N[C@@H](c3ccccc3)[C@H]2C1=O)[C@H](C)c1ccccc1
Title of publication	Pseudo-multicomponent 1,3-dipolar cycloaddition involving metal-free generation of unactivated azomethine ylides.
Authors of publication	Belabbes, Asmaa; Retamosa, María Gracia; Foubelo, Francisco; Sirvent, Ana; Nájera, Carmen; Yus, Miguel; Sansano, José M
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	9
Pages of publication	1927 - 1936
a	8.0523 ± 0.0017 Å
b	13.171 ± 0.003 Å
c	17.268 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1831.4 ± 0.7 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0963
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
283460 (current)	2023-05-05	cif/ Updating files of 7159121 Original log message: Adding full bibliography for 7159121.cif.	7159121.cif
280646	2023-01-28	cif/ Adding structures of 7159121 via cif-deposit CGI script.	7159121.cif