Crystallography Open Database

Information card for entry 2022674

2022673 << 2022674 >> 2022675

Preview

Coordinates	2022674.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl [(5-methyl-4-oxo-7-phenyl-3,4-dihydropyrido[3,4-<i>d</i>]pyridazin-1-yl)oxy]acetate
Formula	C22 H23 N3 O6
Calculated formula	C22 H23 N3 O6
SMILES	c1(OCC(=O)OCC)nn(CC(=O)OCC)c(=O)c2c(C)nc(c3ccccc3)cc12
Title of publication	Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one and its mono- and disubstituted ethyl acetates
Authors of publication	Wójcicka, Anna; Becan, Lilianna; Rembiałkowska, Nina; Pyra, Anna; Bryndal, Iwona
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	10
Pages of publication	559 - 569
a	8.679 ± 0.002 Å
b	8.751 ± 0.002 Å
c	15.137 ± 0.004 Å
α	92.24 ± 0.02°
β	106.06 ± 0.03°
γ	109.46 ± 0.03°
Cell volume	1030.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.103
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279111 (current)	2022-11-08	cif/ Updating files of 2022672, 2022673, 2022674 Original log message: Adding full bibliography for 2022672--2022674.cif.	2022674.cif
278147	2022-09-24	cif/ hkl/ Adding structures of 2022672, 2022673, 2022674 via cif-deposit CGI script.	2022674.cif