Crystallography Open Database

Information card for entry 1553976

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Structure parameters

Formula	C21 H20 N4 O4
Calculated formula	C21 H20 N4 O4
SMILES	O=C1NC(=O)N(C2NC(=O)c3c(N=C(C1=2)c1ccccc1)cccc3)C.OCC
Title of publication	Cooperation of copper and dioxygen for the site-selective construction of benzo[1,5]diazocin-6(5H)-ones from indoles and enaminone analogues
Authors of publication	Cao, Wen-Bin; Liu, Bei-Bei; Xu, Xiao-Ping; Ji, Shun-Jun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	7
Pages of publication	1194
a	10.5329 ± 0.0009 Å
b	10.3187 ± 0.0008 Å
c	18.4305 ± 0.0016 Å
α	90°
β	97.847 ± 0.002°
γ	90°
Cell volume	1984.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1819
Weighted residual factors for all reflections included in the refinement	0.2811
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	1553976.cif
236227	2019-11-24	cif/ Adding structures of 1553976 via cif-deposit CGI script.	1553976.cif