Crystallography Open Database

Information card for entry 7111541

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Structure parameters

Formula	C18 H19 N3 O2
Calculated formula	C18 H19 N3 O2
SMILES	C1(=O)C2(C(=C(C(N1c1ccc(cc1)OC)=N)C#N)C)CCCC2
Title of publication	Efficient three-component one-pot synthesis of fully substituted pyridin-2(1H)-ones via tandem Knoevenagel condensation–ring-opening of cyclopropane–intramolecular cyclization
Authors of publication	Liang, Fushun; Cheng, Xin; Liu, Jing; Liu, Qun
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	24
Pages of publication	3636 - 3638
a	9.79 ± 0.002 Å
b	13.973 ± 0.003 Å
c	23.768 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3251.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111541.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111541.cif
96643	2014-01-29	cif/ Adding structures of 7111541 via cif-deposit CGI script.	7111541.cif