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Crystal structure and Hirshfeld surface analysis of 4-(4-chloro-phen-yl)-5-methyl-3-{4-[(2-methyl-phen-yl)meth-oxy]phen-yl}-1,2-oxazole.

ABSTRACT: In the title compound, C₂₄H₂₀ClNO₂, the mean planes of 4-chloro-phenyl, 2-methyl-phenyl and phenyl-ene rings make dihedral angles of 62.8 (2), 65.1 (3) and 15.1 (2)°, respectively, with the 5-methyl-1,2-oxazole ring. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N, C-H⋯Cl, C-H⋯π contacts and π-π stacking inter-actions between the phenyl-ene groups. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.7%), H⋯C/C⋯H (22.2%), Cl⋯H/H⋯Cl (8.8%), H⋯O/O⋯H (8.2%) and H⋯N/N⋯H (5.1%) inter-actions.

SUBMITTER: Aydin A

PROVIDER: S-EPMC8025860 | biostudies-literature |

REPOSITORIES: biostudies-literature

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5-(3-Meth-oxy-phen-yl)-3-phenyl-1,2-oxazole.

Project description:In the title compound, C16H13NO2, the isoxazole ring makes dihedral angles of 17.1?(1)° with the 3-meth-oxy-phenyl ring and 15.2?(1)° with the phenyl group. Centrosymmetric dimers that are realised by pairs of C-H?? inter-actions are observed in the crystal structure.

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Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[2,2-di-chloro-1-(4-methyl-phen-yl)ethen-yl]-2-(4-meth-oxy-phen-yl)diazene.

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Crystal structures of methyl (E)-3-(2-chloro-phen-yl)-2-({2-[(E)-2-nitro-vin-yl]phen-oxy}meth-yl)acrylate and methyl (E)-2-({4-chloro-2-[(E)-2-nitro-vin-yl]phen-oxy}meth-yl)-3-(2-chloro-phen-yl)acrylate.

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Project description:In the title compound, C16H17ClN2O3, two mol-ecules, A and B, with different conformations, comprise the asymmetric unit. In mol-ecule A, the C=O group of the ester points away from the benzene ring [C-C-C=O = -170.8?(3)°], whereas in mol-ecule B, it points back towards the benzene ring [C-C-C=O = 17.9?(4)°]. The dihedral angles betweeen the oxazole and benzene rings also differ somewhat [46.26?(13) for mol-ecule A and 41.59?(13) for mol-ecule B]. Each mol-ecule features an intra-molecular C-H?O inter-action, which closes an S(6) ring. In the crystal, the B mol-ecules are linked into [001] C(12) chains by weak C-H?Cl inter-actions.

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5-(3-Methyl-phen-yl)-3-phenyl-1,2-oxazole.

Project description:In the title compound, C(16)H(13)NO, the isoxazole ring makes dihedral angles of 16.64?(7)° with 3-methyl-phenzyl ring and 17.60?(7)° with the unsubstituted phenyl ring.

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2-[(4-Chloro-phen-yl)sulfan-yl]-2-meth-oxy-1-phenyl-ethan-1-one: crystal structure and Hirshfeld surface analysis.

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Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-2-{[(3-chloro-4-methyl-phen-yl)imino]-meth-yl}-4-methyl-phenol.

Project description:The title compound, C15H14ClNO, was synthesized by condensation reaction of 2-hy-droxy-5-methyl-benzaldehyde and 3-chloro-4-methyl-aniline, and crystallizes in the monoclinic space group P21/c. The 3-chloro-benzene ring is inclined to the phenol ring by 9.38?(11)°. The configuration about the C=N bond is E and an intra-molecular O-H?N hydrogen bond forms an S(6) ring motif. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H?H (43.8%) and C?H/H?C (26.7%) inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311?G(d,p) level is compared with the experimentally determined mol-ecular structure and the HOMO-LUMO energy gap is provided.

| S-EPMC7405573 | biostudies-literature

Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-di-methyl-phen-yl)-4-(4-meth-oxy-phen-yl)naphthalene.

Project description:In the title compound, C25H22O, the two rings of the naphthalene system are inclined to each other by 3.06 (15)°. The mean plane of the naphthalene ring system makes a dihedral angle of 65.24 (12)° with the di-methyl-phenyl ring and 55.82 (12)° with the meth-oxy-phenyl ring. The di-methyl-phenyl ring is inclined to the meth-oxy-phenyl ring by 59.28 (14)°. In the crystal, adjacent mol-ecules are linked via C-H⋯π inter-actions, forming chains along [100]. Using Hirshfeld surface and two-dimensional fingerprint plots, the presence of short inter-molecular inter-actions in the crystal structure were analysed. The inter-molecular inter-action energies were also calculated and their distribution over the crystal structure was visualized graphically using energy frameworks.

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