Crystallography Open Database

Information card for entry 7244997

Preview

Coordinates	7244997.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-((4-hydroxy-3-methoxyphenyl)(3-hydroxy-5-methyl-1H-pyrazol-4-yl)methyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
Formula	C16 H18 N4 O4
Calculated formula	C16 H18 N4 O4
SMILES	O=C1NNC(=C1C(c1c(O)n[nH]c1C)c1cc(OC)c(O)cc1)C
Title of publication	Pyrazolone-type compounds: synthesis and in silico assessment of antiviral potential against key viral proteins of SARS-CoV-2
Authors of publication	Branković, Jovica; Milovanović, Vesna M.; Simijonović, Dušica; Novaković, Slađana; Petrović, Zorica D.; Trifunović, Snežana S.; Bogdanović, Goran A.; Petrović, Vladimir P.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	25
Pages of publication	16054 - 16070
a	14.9633 ± 0.0003 Å
b	12.6206 ± 0.0002 Å
c	8.6067 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1625.34 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
275677 (current)	2022-05-28	cif/ Adding structures of 7244997 via cif-deposit CGI script.	7244997.cif