Crystallography Open Database

Information card for entry 4035883

Preview

Coordinates	4035883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 N O2
Calculated formula	C14 H9 N O2
SMILES	O1C(=C\c2ncccc2)/C(=O)c2ccccc12
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	16.8548 ± 0.0008 Å
b	12.1664 ± 0.0006 Å
c	5.1458 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1055.21 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	4035883.cif