Crystallography Open Database

Information card for entry 7245958

Preview

Coordinates	7245958.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chalcone analogue
Chemical name	(2E)-3-(3-nitrophenyl)-1-[4-(2-oxo-2-phenylethoxy)phenyl]prop-2-en-1-one
Formula	C23 H17 N O5
Calculated formula	C23 H17 N O5
SMILES	O(c1ccc(C(=O)/C=C/c2cc(N(=O)=O)ccc2)cc1)CC(=O)c1ccccc1
Title of publication	Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends
Authors of publication	Borges, Igor D.; Faria, Eduardo C. M.; Custódio, Jean F. M.; Duarte, Vitor S.; Fernandes, Fernanda S.; Alonso, Christian G.; Sanches-Neto, Flávio O.; Carvalho-Silva, Valter H.; Oliveira, Guilherme R.; Napolitano, Hamilton B.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	53
Pages of publication	34746 - 34759
a	7.3047 ± 0.0012 Å
b	11.062 ± 0.002 Å
c	22.299 ± 0.004 Å
α	90°
β	98.363 ± 0.003°
γ	90°
Cell volume	1782.7 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
279719 (current)	2022-12-06	cif/ Adding structures of 7245957, 7245958 via cif-deposit CGI script.	7245958.cif