Crystallography Open Database

Information card for entry 7060988

Preview

Coordinates	7060988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Cl N3 O2 P Pd S
Calculated formula	C31 H27 Cl N3 O2 P Pd S
SMILES	[Pd]1(SC(=N\CC)/n2[n]1cc(C(=O)c1c(O)cccc1)c2)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Palladium mediated C-O bond activation of benzopyrone in 4-oxo-4H-chromone-3-carbaldehyde-4(N)-substituted thiosemicarbazone: Synthesis, structure, nucleic acid/albumin interaction, DNA cleavage, antioxidant and cytotoxic studies
Authors of publication	Arumugam, Shanmugapriya; Giriraj, Kalaiarasi; Manoharan, Ravi; Sparkes, Hazel Anne; Palaniappan, Kalaivani; Prabhakaran, Rathinasabapathi
Journal of publication	New Journal of Chemistry
Year of publication	2021
a	11.2795 ± 0.0006 Å
b	11.5534 ± 0.0006 Å
c	11.9252 ± 0.0007 Å
α	83.771 ± 0.003°
β	83.572 ± 0.003°
γ	68.836 ± 0.003°
Cell volume	1436.23 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
269452 (current)	2021-10-03	cif/ Adding structures of 7060988 via cif-deposit CGI script.	7060988.cif