Crystallography Open Database

Information card for entry 4028665

Preview

Coordinates	4028665.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(5-nitro-1H-indol-3-yl)-2,3-diphenyl-3,4-dihydroquinazoline
Formula	C30 H22 Cl6 N4 O2
Calculated formula	C30 H22 Cl6 N4 O2
SMILES	C1(=Nc2c(C(c3c4cc(ccc4[nH]c3)N(=O)=O)N1c1ccccc1)cccc2)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	11.7756 ± 0.0007 Å
b	14.3426 ± 0.0008 Å
c	18.5462 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3132.3 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2342
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4028665.cif
94864	2014-01-28	cif/ Adding structures of 4028665 via cif-deposit CGI script.	4028665.cif