Crystallography Open Database

Information card for entry 2023452

2023451 << 2023452 >> 2023453

Preview

Coordinates	2023452.cif
Original IUCr paper	HTML

Structure parameters

Common name	4-{[2-(6-Chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}-2,6-dimethoxyphenol monohydrate
Chemical name	4-Hydroxy-3,5-dimethoxybenzaldehyde (6-chloropyridazin-3-yl)hydrazone monohydrate
Formula	C13 H15 Cl N4 O4
Calculated formula	C13 H15 Cl N4 O4
SMILES	c1(ccc(nn1)N/N=C/c1cc(c(c(c1)OC)O)OC)Cl.O
Title of publication	Synthesis, crystal structure, and <i>in silico</i> mol-ecular docking studies of 4-hy-droxy-3,5-di-meth-oxy-benzaldehyde (6-chloro-pyridazin-3-yl)hydrazone monohydrate.
Authors of publication	Ummer, Muhammed Rafi; NizamMohideen, M.; Noorulla, Mohammed Nazrudeen; Moolan Khaja, Abubacker Sidhik
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	336 - 340
a	32.1977 ± 0.0019 Å
b	4.6431 ± 0.0003 Å
c	26.4 ± 0.002 Å
α	90°
β	127.495 ± 0.002°
γ	90°
Cell volume	3131.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
299529 (current)	2025-05-03	cif/ Updating files of 2023452 Original log message: Adding full bibliography for 2023452.cif.	2023452.cif
298600	2025-03-26	cif/ Adding structures of 2023452 via cif-deposit CGI script.	2023452.cif