Crystallography Open Database

Information card for entry 1508953

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Structure parameters

Formula	C20 H26 N2 O2
Calculated formula	C20 H26 N2 O2
SMILES	C1C(C)(C)N2C(CC(=O)C)c3c(C(=C\CCC)\N2C1=O)cccc3
Title of publication	Silver(I)-catalyzed addition-cyclization of alkyne-functionalized azomethines.
Authors of publication	Liu, Yuchen; Zhen, Wencui; Dai, Wei; Wang, Fen; Li, Xingwei
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	874 - 877
a	13.5018 ± 0.0009 Å
b	16.1917 ± 0.0012 Å
c	8.5746 ± 0.0006 Å
α	90°
β	96.006 ± 0.002°
γ	90°
Cell volume	1864.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0657
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1821
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508953.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.	1508953.cif
75509	2013-03-10	cif/ Adding structures of 1508953 via cif-deposit CGI script.	1508953.cif