Crystallography Open Database

Information card for entry 7158291

Preview

Coordinates	7158291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N3 O
Calculated formula	C17 H15 N3 O
SMILES	O=C1N(C2=NCCN2c2ccccc12)Cc1ccccc1
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	7.061 ± 0.003 Å
b	16.611 ± 0.008 Å
c	19.595 ± 0.009 Å
α	65.759 ± 0.01°
β	87.399 ± 0.011°
γ	80.205 ± 0.01°
Cell volume	2064.3 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0865
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7158291.cif
269079	2021-09-10	cif/ Adding structures of 7158288, 7158289, 7158290, 7158291 via cif-deposit CGI script.	7158291.cif