Crystallography Open Database

Information card for entry 7112515

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Structure parameters

Formula	C25 H21 Br N4 O
Calculated formula	C25 H21 Br N4 O
SMILES	Brc1ccc(c2c(nc(c(c2N)c2ccc(cc2)C)c2ncccc2)C#N)cc1.OC
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	14.3833 ± 0.0008 Å
b	11.4881 ± 0.0006 Å
c	14.3173 ± 0.0008 Å
α	90°
β	107.727 ± 0.002°
γ	90°
Cell volume	2253.4 ± 0.2 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 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	0.1029
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1741
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
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.	7112515.cif
180239	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.	7112515.cif
110792	2014-04-20	cif/ Adding structures of 7112514, 7112515 via cif-deposit CGI script.	7112515.cif