Crystallography Open Database

Information card for entry 2311159

Preview

Coordinates	2311159.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(1,3-Benzodioxol-5-yl)-3-phenylquinazolin-4(3<i>H</i>)-one
Formula	C21 H14 N2 O3
Calculated formula	C21 H14 N2 O3
SMILES	O=c1n(c(nc2c1cccc2)c1ccc2OCOc2c1)c1ccccc1
Title of publication	2-(1,3-Benzodioxol-5-yl)-3-phenyl-quinazolin-4(3H)-one.
Authors of publication	Chandra, ?; Raghavendra, G. M.; Jeyaseelan, S.; Mantelingu, K.; Mahendra, M.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 7
Pages of publication	o1113
a	8.984 ± 0.004 Å
b	6.056 ± 0.003 Å
c	15.248 ± 0.006 Å
α	90°
β	95.357 ± 0.006°
γ	90°
Cell volume	826 ± 0.6 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
245631 (current)	2019-12-25	cif/ Adding structures of 2311159 via cif-deposit CGI script.	2311159.cif