Unknown

Dataset Information

0

Crystal structure and Hirshfeld surface analysis of 4-(4-methyl-benz-yl)-6-phenyl-pyridazin-3(2H)-one.

ABSTRACT: In this paper, we describe the synthesis of a new di-hydro-2H-pyridazin-3-one derivative. The mol-ecule, C18H16N2O, is not planar; the benzene and pyridazine rings are twisted with respect to each other, making a dihedral angle of 11.47?(2)°, and the toluene ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 89.624?(1)°. The mol-ecular conformation is stabilized by weak intra-molecular C-H?N contacts. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion dimers with an R 2 2(8) ring motif. The inter-molecular inter-actions were investigated using Hirshfeld surface analysis and two-dimensional (2D) fingerprint plots, revealing that the most important contributions for the crystal packing are from H?H (56.6%), H?C/C?H (22.6%), O?H/H?O (10.0%) and N?C/C?N (3.5%) inter-actions.

SUBMITTER: Daoui S 

PROVIDER: S-EPMC6727051 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Crystal structure and Hirshfeld surface analysis of 4-(4-methyl-benz-yl)-6-phenyl-pyridazin-3(2<i>H</i>)-one.

Daoui Said S   Cinar Emine Berrin EB   El Kalai Fouad F   Saddik Rafik R   Karrouchi Khalid K   Benchat Noureddine N   Baydere Cemile C   Dege Necmi N  

Acta crystallographica. Section E, Crystallographic communications 20190823 Pt 9

In this paper, we describe the synthesis of a new di-hydro-2<i>H</i>-pyridazin-3-one derivative. The mol-ecule, C<sub>18</sub>H<sub>16</sub>N<sub>2</sub>O, is not planar; the benzene and pyridazine rings are twisted with respect to each other, making a dihedral angle of 11.47 (2)°, and the toluene ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 89.624 (1)°. The mol-ecular conformation is stabilized by weak intra-molecular C-H⋯N contacts. In the crystal, pairs of N-H  ...[more]

Similar Datasets

Unknown Crystal structure and Hirshfeld surface analysis of 4-(2,6-di-chloro-benz-yl)-6-phenyl-pyridazin-3(2H)-one.
| S-EPMC6505619 | biostudies-literature
Unknown Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methyl-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetic acid.
| S-EPMC6895937 | biostudies-literature
Unknown Crystal structure and Hirshfeld surface analysis of 4-(2,6-di-chloro-benz-yl)-6-[(<i>E</i>)-2-phenyl-ethen-yl]pyridazin-3(2<i>H</i>)-one.
| S-EPMC7784059 | biostudies-literature
Unknown Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chloro-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetate.
| S-EPMC6658951 | biostudies-literature
Unknown Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-di-hydro-pyridazin-3(2H)-one and methyl 2-[5-(2,6-di-chloro-benz-yl)-6-oxo-3-phenyl-1,4,5,6-tetra-hydropyridazin-1-yl]acetate.
| S-EPMC6829710 | biostudies-literature
Unknown Crystal structure and Hirshfeld surface analysis of 3-(hy-droxy-meth-yl)-3-methyl-2,6-di-phenyl-piperidin-4-one.
| S-EPMC8739193 | biostudies-literature
Unknown Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-tri-methyl-benz-yl)oxazolidin-2-yl]phenol.
| S-EPMC9260360 | biostudies-literature
Unknown Crystal structure and Hirshfeld surface analysis of 2,2'-(phenyl-aza-nedi-yl)bis-(1-phenyl-ethan-1-one).
| S-EPMC9260364 | biostudies-literature
Unknown Undeca-carbon-yl[(4-methyl-sulfanylphen-yl)di-phenyl-phosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis.
| S-EPMC6002835 | biostudies-literature
Unknown Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of methyl 4-[3,6-bis-(pyridin-2-yl)pyridazin-4-yl]benzoate.
| S-EPMC6829718 | biostudies-literature