Crystallography Open Database

Information card for entry 4027656

Preview

Coordinates	4027656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2
Calculated formula	C16 H12 N2
SMILES	c1(ccccc1)c1nnc(c2ccccc2)cc1
Title of publication	Unexpected C-C Bond Cleavage: A Route to 3,6-Diarylpyridazines and 6-Arylpyridazin-3-ones from 1,3-Dicarbonyl Compounds and Methyl Ketones
Authors of publication	Qinghe Gao; Yanping Zhu; Mi Lian; Meicai Liu; Jingjing Yuan; Guodong Yin; Anxin Wu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9865 - 9870
a	27.691 ± 0.009 Å
b	5.7527 ± 0.0018 Å
c	7.609 ± 0.003 Å
α	90°
β	103.635 ± 0.005°
γ	90°
Cell volume	1177.9 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027656.cif
81741	2013-04-16	cif/ Adding structures of 4027656 via cif-deposit CGI script.	4027656.cif