Crystallography Open Database

Information card for entry 1553814

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Structure parameters

Formula	C22 H26 N2 O4
Calculated formula	C22 H26 N2 O4
SMILES	N1(C[C@@H]2[C@H]1ON([C@H]2c1ccc(OC)cc1)c1ccccc1)C(=O)OC(C)(C)C.N1(C[C@H]2[C@@H]1ON([C@@H]2c1ccc(OC)cc1)c1ccccc1)C(=O)OC(C)(C)C
Title of publication	Silver-catalyzed cyclization of nitrones with 2-azetine: a radical approach to 2,3-disubstituted quinolines
Authors of publication	Yan, Hao; Li, Xincheng; Wang, Chunxiang; Wan, Boshun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	9
Pages of publication	1833
a	6.1408 ± 0.0017 Å
b	10.54 ± 0.003 Å
c	16.567 ± 0.005 Å
α	87.399 ± 0.007°
β	81.181 ± 0.006°
γ	79.922 ± 0.006°
Cell volume	1043.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1062
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553814.cif
236058	2019-11-24	cif/ Adding structures of 1553813, 1553814 via cif-deposit CGI script.	1553814.cif