Crystallography Open Database

Information card for entry 7245719

Preview

Coordinates	7245719.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(4-bromophenyl)-2,4-dimethoxy-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one
Formula	C21 H22 Br N3 O3
Calculated formula	C21 H22 Br N3 O3
SMILES	Brc1ccc(C2C3=C(CC(CC3=O)(C)C)Nc3c2c(nc(n3)OC)OC)cc1
Title of publication	Microwave-assisted multicomponent synthesis of antiproliferative 2,4-dimethoxy-tetrahydropyrimido[4,5-b]quinolin-6(7H)-ones
Authors of publication	Patel, Subham G.; González-Bakker, Aday; Vala, Ruturajsinh M.; Patel, Paras J.; Puerta, Adrián; Malik, Apoorva; Sharma, Rakesh K.; Padrón, José M.; Patel, Hitendra M.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	47
Pages of publication	30404 - 30415
a	6.068 ± 0.0002 Å
b	13.0347 ± 0.0005 Å
c	13.5866 ± 0.0005 Å
α	103.302 ± 0.003°
β	95.6327 ± 0.0018°
γ	103.29 ± 0.0019°
Cell volume	1004.76 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
278793 (current)	2022-10-26	cif/ Adding structures of 7245719, 7245720 via cif-deposit CGI script.	7245719.cif