Crystallography Open Database

Information card for entry 4028666

Preview

Coordinates	4028666.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2,3-diphenyl-3,4-dihydroquinazolin-4-yl)-1-phenylethanone
Formula	C28 H22 N2 O
Calculated formula	C28 H22 N2 O
SMILES	C1(=Nc2c(C(CC(=O)c3ccccc3)N1c1ccccc1)cccc2)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	9.7121 ± 0.0011 Å
b	14.0265 ± 0.0015 Å
c	18.387 ± 0.002 Å
α	102.35 ± 0.002°
β	105.074 ± 0.002°
γ	107.157 ± 0.002°
Cell volume	2193.4 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4028666.cif
94865	2014-01-28	cif/ Adding structures of 4028666 via cif-deposit CGI script.	4028666.cif