Crystallography Open Database

Information card for entry 1508954

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Structure parameters

Formula	C17 H22 N2 O2
Calculated formula	C17 H22 N2 O2
SMILES	N12N(C(=O)CC2(C)C)C(=C\CCC)/c2ccccc2C1O
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	11.0475 ± 0.0003 Å
b	8.7287 ± 0.0002 Å
c	16.2757 ± 0.0006 Å
α	90°
β	98.023 ± 0.003°
γ	90°
Cell volume	1554.11 ± 0.08 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1508954.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.	1508954.cif
75510	2013-03-10	cif/ Adding structures of 1508954 via cif-deposit CGI script.	1508954.cif