Crystallography Open Database

Information card for entry 7246992

Preview

Coordinates	7246992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N2 O3
Calculated formula	C21 H18 N2 O3
SMILES	O(c1ccc(c2nc(OCC#C)nc(c3ccc(OC)cc3)c2)cc1)C
Title of publication	Caesium carbonate promoted regioselective <i>O</i>-functionalization of 4,6-diphenylpyrimidin-2(1<i>H</i>)-ones under mild conditions and mechanistic insight.
Authors of publication	Kumar, Vijay; Singh, Praval Pratap; Dwivedi, Ashish Ranjan; Kumar, Naveen; Kumar, Rajesh; Chandra Sahoo, Subash; Chakraborty, Sudip; Kumar, Vinod
Journal of publication	RSC advances
Year of publication	2023
Journal volume	13
Journal issue	25
Pages of publication	16899 - 16906
a	5.2375 ± 0.0005 Å
b	18.6453 ± 0.0012 Å
c	17.8444 ± 0.0013 Å
α	90°
β	90.182 ± 0.008°
γ	90°
Cell volume	1742.6 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1914
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	0.9745
Diffraction radiation probe	x-ray
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
284818 (current)	2023-07-05	cif/ Adding structures of 7246992 via cif-deposit CGI script.	7246992.cif