Crystallography Open Database

Information card for entry 7054992

Preview

Coordinates	7054992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2
Calculated formula	C17 H16 N2
SMILES	N1=C(c2ccccc2)C(=NC1(C)C)c1ccccc1
Title of publication	A sequential one-pot approach to 1,2,4,5-tetrasubstituted-2H-imidazole synthesis from disubstituted alkynes
Authors of publication	Boominathan, Siva Senthil Kumar; Chen, Chung-Yu; Huang, Po-Jui; Hou, Ruei-Jhih; Wang, Jeh-Jeng
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	9
Pages of publication	6914
a	10.6396 ± 0.0006 Å
b	10.6396 ± 0.0006 Å
c	13.8377 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1566.44 ± 0.15 Å³
Cell temperature	284 ± 2 K
Ambient diffraction temperature	284 ± 2 K
Number of distinct elements	3
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
155223 (current)	2015-09-08	cif/ Updating files of 7054992 Original log message: Adding full bibliography for 7054992.cif.	7054992.cif
152027	2015-07-14	cif/ Adding structures of 7054992 via cif-deposit CGI script.	7054992.cif