Crystallography Open Database

Information card for entry 4035885

Preview

Coordinates	4035885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 N O2
Calculated formula	C18 H11 N O2
SMILES	O1c2ccccc2C(=O)C\1=C\c1nc2c(cc1)cccc2
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	20.0319 ± 0.0011 Å
b	5.2142 ± 0.0003 Å
c	12.3896 ± 0.0007 Å
α	90°
β	92.388 ± 0.003°
γ	90°
Cell volume	1292.97 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0547
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4035885.cif