Crystallography Open Database

Information card for entry 4028664

Preview

Coordinates	4028664.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-diphenyl-4-(phenylethynyl)-3,4-dihydroquinazoline.
Formula	C28 H20 N2
Calculated formula	C28 H20 N2
SMILES	N1=C(N(C(c2ccccc12)C#Cc1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Copper-Catalyzed Activation of α-Amino Peroxy and Hydroxy Intermediates to Iminium Ion Precursor: An Access to C4-Substituted 3,4-Dihydroquinazolines via Oxidative Cross Coupling Strategy
Authors of publication	R. Arun Kumar; G. Saidulu; Balasubramanian Sridhar; Shiuh Tzung Liu; K. Rajender Reddy
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10240 - 10250
a	10.0155 ± 0.0009 Å
b	12.2702 ± 0.0011 Å
c	17.6705 ± 0.0015 Å
α	90°
β	98.496 ± 0°
γ	90°
Cell volume	2147.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	4028664.cif
94863	2014-01-28	cif/ Adding structures of 4028664 via cif-deposit CGI script.	4028664.cif