Crystallography Open Database

Information card for entry 1512345

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Structure parameters

Formula	C20 H19 N3 O3
Calculated formula	C20 H19 N3 O3
SMILES	N(c1ccccc1)C(=O)C1=C(NC(C1=O)(C)C(=O)Nc1ccccc1)C
Title of publication	Cu(TFA)2-Catalyzed Oxidative Tandem Cyclization/1,2-Alkyl Migration of Enamino Amides for Synthesis of Pyrrolin-4-ones
Authors of publication	Zhang, Zhi-Jing; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	4822
a	8.05 ± 0.005 Å
b	9.761 ± 0.007 Å
c	11.482 ± 0.007 Å
α	76.232 ± 0.011°
β	86.614 ± 0.012°
γ	78.203 ± 0.012°
Cell volume	857.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1014
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512345.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512345.cif
89119	2013-10-09	cif/ Adding structures of 1512345 via cif-deposit CGI script.	1512345.cif