Crystallography Open Database

Information card for entry 7243434

Preview

Coordinates	7243434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O3
Calculated formula	C16 H15 N3 O3
SMILES	O1C2=C(CC(CN=N#N)C1(C)C)C(=O)C(=O)c1ccccc21
Title of publication	It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity
Authors of publication	Lima, Daisy J. B.; Almeida, Renata G.; Jardim, Guilherme A. M.; Barbosa, Breno P. A.; Santos, Augusto C. C.; Valença, Wagner O.; Scheide, Marcos R.; Gatto, Claudia C.; de Carvalho, Guilherme G. C.; Costa, Pedro M. S.; Pessoa, Claudia; Pereira, Cynthia L. M.; Jacob, Claus; Braga, Antonio L.; da Silva Júnior, Eufrânio N.
Journal of publication	RSC Medicinal Chemistry
Year of publication	2021
a	7.89 ± 0.004 Å
b	9.75 ± 0.005 Å
c	9.847 ± 0.005 Å
α	96.739 ± 0.006°
β	103.567 ± 0.006°
γ	91.493 ± 0.006°
Cell volume	730.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
268195 (current)	2021-08-25	cif/ Adding structures of 7243432, 7243433, 7243434 via cif-deposit CGI script.	7243434.cif