Crystallography Open Database

Information card for entry 7159908

Preview

Coordinates	7159908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 O6
Calculated formula	C25 H16 O6
Title of publication	Revisiting Biginelli-like Reactions: Solvent Effects, Mechanisms, Biological Applications and Correction of Several Literature Reports
Authors of publication	Neto, Brenno A. D.; Beck, Pedro; Leitão, Arthur; Santana, Yasmin; Correa, Jose R.; Rodrigues, Carime Vitória da Silva; Machado, Daniel; Matos, Guilherme; Machado Ramos, Luciana; Gatto, Claudia Cristina; Z. Andrade, Carlos Kleber; Caldas, Sarah
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	7.965 ± 0.003 Å
b	12.839 ± 0.004 Å
c	18.595 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1901.6 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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
291285 (current)	2024-04-19	cif/ Adding structures of 7159908 via cif-deposit CGI script.	7159908.cif