Crystallography Open Database

Information card for entry 4035890

Preview

Coordinates	4035890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H17 F N2 O2
Calculated formula	C28 H17 F N2 O2
SMILES	Fc1cc(C(=O)c2n3c4c(ccc3cc2c2nc3c(cccc3)cc2)cccc4)c(cc1)O
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	18.3082 ± 0.0012 Å
b	7.4274 ± 0.0004 Å
c	15.82 ± 0.0011 Å
α	90°
β	105.707 ± 0.002°
γ	90°
Cell volume	2070.9 ± 0.2 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4035890.cif