Crystallography Open Database

Information card for entry 4035889

Preview

Coordinates	4035889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Br N O4 S
Calculated formula	C25 H18 Br N O4 S
SMILES	Brc1nc(CC2(S(=O)(=O)c3ccc(C)cc3)Oc3c4ccccc4ccc3C2=O)ccc1
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	15.8917 ± 0.0006 Å
b	12.4954 ± 0.0004 Å
c	10.8866 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2161.79 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0235
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0526
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.	4035889.cif