Crystallography Open Database

Information card for entry 4035887

Preview

Coordinates	4035887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H7 F2 N O2
Calculated formula	C14 H7 F2 N O2
SMILES	Fc1cc(F)c2OC(c3ncccc3)=CC(=O)c2c1
Title of publication	Temperature-Controlled Desulfonylative Condensation of α-Sulfonyl o-Hydroxyacetophenones and 2-Formyl Azaarenes: Synthesis of Azaaryl Aurones and Flavones.
Authors of publication	Chang, Meng-Yang; Chen, Han-Yu; Tsai, Yu-Lin
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	326 - 337
a	24.8334 ± 0.0013 Å
b	5.7013 ± 0.0003 Å
c	7.5769 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1072.76 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
227291 (current)	2019-11-11	cif/ Adding structures of 4035883, 4035884, 4035885, 4035886, 4035887, 4035888, 4035889, 4035890 via cif-deposit CGI script.	4035887.cif