Crystallography Open Database

Information card for entry 7158289

Preview

Coordinates	7158289.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-(pyridin-4-ylmethyl)-2,4-dihydroimidazol[1,2-a]quinazolin-5(1H)-one
Formula	C16 H14 N4 O
Calculated formula	C16 H14 N4 O
SMILES	O=C1N(C2N(c3c1cccc3)CCN=2)Cc1ccncc1
Title of publication	Tandem copper catalyzed regioselective <i>N</i>-arylation-amidation: synthesis of angularly fused dihydroimidazoquinazolinones and the anticancer agent TIC10/ONC201.
Authors of publication	Honnanayakanavar, Jyoti M.; Nanubolu, Jagadeesh Babu; Suresh, Surisetti
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	39
Pages of publication	8497 - 8501
a	8.275 ± 0.006 Å
b	9.736 ± 0.009 Å
c	16.38 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	1320 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
270501 (current)	2021-11-06	cif/ Updating files of 7158288, 7158289, 7158290, 7158291 Original log message: Adding full bibliography for 7158288--7158291.cif.	7158289.cif
269079	2021-09-10	cif/ Adding structures of 7158288, 7158289, 7158290, 7158291 via cif-deposit CGI script.	7158289.cif