Crystallography Open Database

Information card for entry 1505012

Preview

Coordinates	1505012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N3 O2
Calculated formula	C21 H20 Cl N3 O2
SMILES	Clc1ccc(C2C(=C3N(C4=C2C(=O)CC(C4)(C)C)CCC(=O)N3)C#N)cc1
Title of publication	Microwave-Assisted Combinatorial Synthesis of Polysubstituent Imidazo[1,2-a]quinoline, Pyrimido[1,2-a]quinoline and Quinolino[1,2-a]quinazoline Derivatives
Authors of publication	Tu, Shujiang; Li, Chunmei; Li, Guigen; Cao, Longji; Shao, Qingqing; Zhou, Dianxiang; Jiang, Bo; Zhou, Jianfeng; Xia, Min
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2007
Journal volume	9
Journal issue	6
Pages of publication	1144
a	10.378 ± 0.005 Å
b	10.131 ± 0.005 Å
c	18.143 ± 0.009 Å
α	90°
β	97.406 ± 0.008°
γ	90°
Cell volume	1891.6 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.184
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.2226
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
176729 (current)	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.	1505012.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505012.cif
44793	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505012 via cif-deposit CGI script.	1505012.cif