Crystallography Open Database

Information card for entry 2311297

Preview

Coordinates	2311297.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	10-[(3-oxo-3<i>H</i>-Benzo[<i>f</i>]chromen-1-yl)methyl]-2-trifluoromethyl-9a,10-dihydrobenz[4,5]imidazo[1,2-<i>a</i>]pyrimidin-4(5a<i>H</i>)-one
Formula	C25 H14 F3 N3 O3
Calculated formula	C25 H14 F3 N3 O3
SMILES	FC(F)(F)c1nc2n(c3c(n2Cc2cc(=O)oc4c2c2c(cc4)cccc2)cccc3)c(=O)c1
Title of publication	Crystal structure of 10-[(3-oxo-3H-benzo[f]chromen-1-yl)meth-yl]-2-tri-fluoro-methyl-9a,10-di-hydro-benz[4,5]imidazo[1,2-a]pyrimidin-4(5aH)-one.
Authors of publication	Chandra, ?; Kumar, Shamantha; Puttaraju, K. B.; Shivashankar, K.; Mahendra, M.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 9
Pages of publication	o672 - 3
a	9.7665 ± 0.0005 Å
b	7.795 ± 0.0004 Å
c	27.0602 ± 0.0016 Å
α	90°
β	95.186 ± 0.005°
γ	90°
Cell volume	2051.66 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
245769 (current)	2019-12-25	cif/ Adding structures of 2311297 via cif-deposit CGI script.	2311297.cif