Crystallography Open Database

Information card for entry 7112514

Preview

Coordinates	7112514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Br N3 O
Calculated formula	C26 H20 Br N3 O
SMILES	Brc1ccc(c2c(nc(c(c2N)c2ccc(cc2)C)c2ccc(OC)cc2)C#N)cc1
Title of publication	A "one-pot" multicomponent approach to polysubstituted 4-aminopyridines.
Authors of publication	Shao, Jiaan; Yu, Wanwan; Shao, Zhanying; Yu, Yongping
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	22
Pages of publication	2785 - 2787
a	9.9984 ± 0.0006 Å
b	10.6788 ± 0.0007 Å
c	12.6094 ± 0.0009 Å
α	68.7577 ± 0.0018°
β	86.7228 ± 0.0018°
γ	66.0269 ± 0.0014°
Cell volume	1140.17 ± 0.13 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
180239 (current)	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 7/11/25.	7112514.cif
110792	2014-04-20	cif/ Adding structures of 7112514, 7112515 via cif-deposit CGI script.	7112514.cif