Crystallography Open Database

Information card for entry 4028651

Preview

Coordinates	4028651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 N4
Calculated formula	C15 H10 N4
SMILES	n1c2ccccc2c(n(c1C#N)c1ccccc1)=N
Title of publication	One-Step Conversion of 2-Amino-N'-arylbenzamidines into 3-Aryl-4-imino-3,4-dihydroquinazoline-2-carbonitriles Using 4,5-Dichloro-1,2,3-dithiazolium Chloride
Authors of publication	Styliana I. Mirallai; Manolis J. Manos; Panayiotis A. Koutentis
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9906 - 9913
a	16.3251 ± 0.0004 Å
b	6.732 ± 0.0002 Å
c	21.6139 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2375.38 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
178465 (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 4/02/86.	4028651.cif
94850	2014-01-28	cif/ Adding structures of 4028651 via cif-deposit CGI script.	4028651.cif