Crystallography Open Database

Information card for entry 7225591

Preview

Coordinates	7225591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 F N3
Calculated formula	C19 H12 F N3
SMILES	Fc1ncc(c2ccc(c3nc4c(nc3)cccc4)cc2)cc1
Title of publication	One-step approach for the synthesis of functionalized quinoxalines mediated by T3P®‒DMSO or T3P® via a tandem oxidation‒condensation or condensation reaction
Authors of publication	Harsha, Kachigere B.; Rangappa, Kanchugarkoppal S.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	62
Pages of publication	57154
a	12.6875 ± 0.0004 Å
b	6.8467 ± 0.0002 Å
c	33.0184 ± 0.001 Å
α	90°
β	95.813 ± 0.002°
γ	90°
Cell volume	2853.48 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0613
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7225591.cif
183815	2016-06-21	cif/ Adding structures of 7225591 via cif-deposit CGI script.	7225591.cif