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Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyano-phen-oxy)isophthalate.

ABSTRACT: The title compound, C₁₉H₁₇NO₅, obtained by ether bond formation between the reagents, crystallizes in the monoclinic space group P2₁/c. The compound is non-planar, subtending a dihedral angle of 82.38 (4)° between the plane of hy-droxy isophthalate-based ester and that of the benzo-nitrile moiety. The mol-ecule is bent at the ether linkage, with a C_ar-yl-O-C_ar-yl bond angle of 116.74 (11)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and other weak inter-actions forming a supra-molecular framework. A Hirshfeld surface analysis was performed to generate two-dimensional fingerprint plots, which reveal the type of inter-actions occurring in the vicinity of the mol-ecule.

SUBMITTER: Muslim M

PROVIDER: S-EPMC7273980 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3-({4-[(4-cyano-phen-oxy)carbon-yl]phen-oxy}carbon-yl)phenyl 4-(benz-yloxy)-3-chloro-benzoate.

Project description:The title compound, C35H22ClNO7, is a non-liquid crystal with a bent-shaped mol-ecule. The dihedral angles between adjacent aromatic rings in the mol-ecule (starting from the cyano-benzene ring) are 72.61 (2), 87.69 (4), 64.08 (2) and 88.23 (2)°, indicating that adjacent rings are close to perpendicular to each other. In the crystal, the mol-ecules are linked by weak C-H⋯N and C-H⋯π inter-actions, thereby forming a two-dimensional supra-molecular architecture in the ac plane. The most important contributions to the crystal packing arise from H⋯H (59.3%), S⋯H (27.4%) and O⋯H (7.5%) inter-actions, as determined by a Hirshfeld surface analysis.

| S-EPMC9535834 | biostudies-literature

Hirshfeld surface analysis and crystal structure of <i>N</i>-(2-meth-oxy-phen-yl)acetamide.

Project description:The title compound, C9H11NO2, was obtained as unexpected product from the reaction of (4-{2-benz-yloxy-5-[(E)-(3-chloro-4-methyl-phen-yl)diazen-yl]benzyl-idene}-2-phenyl-oxazol-5(4H)-one) with 2-meth-oxy-aniline in the presence of acetic acid as solvent. The amide group is not coplanar with the benzene ring, as shown by the C-N-C-O and C-N-C-C torsion angles of -2.5 (3) and 176.54 (19)°, respectively. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (53.9%), C⋯H/H⋯C (21.4%), O⋯H/H⋯O (21.4%) and N⋯H/H⋯N (1.7%) inter-actions.

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Crystal structure and Hirshfeld surface analysis of 3-cyano-phenyl-boronic acid.

Project description:In the title compound, C7H6BNO2, the mean plane of the -B(OH)2 group is twisted by 21.28 (6)° relative to the cyano-phenyl ring mean plane. In the crystal, mol-ecules are linked by O-H⋯O and O-H⋯N hydrogen bonds, forming chains propagating along the [101] direction. Offset π-π and B⋯π stacking inter-actions link the chains, forming a three-dimensional network. Hirshfeld surface analysis shows that van der Waals inter-actions constitute a further major contribution to the inter-molecular inter-actions, with H⋯H contacts accounting for 25.8% of the surface.

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Supra-molecular patterns and Hirshfeld surface analysis in the crystal structure of bis-(2-amino-4-meth-oxy-6-methyl-pyrimidinium) isophthalate.

Project description:In the title mol-ecular salt, 2C6H10N3O+·C8H4O42-, the N atom of each of the two 2-amino-4-meth-oxy-6-methyl-pyrimidine mol-ecules lying between the amine and methyl groups has been protonated. The dihedral angles between the pyrimidine rings of the cations and the benzene ring of the succinate dianion are 5.04 (8) and 7.95 (8)°. Each of the cations is linked to the anion through a pair of N-H⋯O(carboxyl-ate) hydrogen bonds, forming cyclic R22(8) ring motifs which are then linked through inversion-related N-H⋯O hydrogen bonds, giving a central R24(8) motif. Peripheral amine N-H⋯O hydrogen-bonding inter-actions on either side of the succinate anion, also through centrosymmetric R22(8) extensions, form one-dimensional ribbons extending along [211]. The crystal structure also features π-π stacking inter-actions between the aromatic rings of the pyrimidine cations [minimum ring centroid separation = 3.6337 (9) Å]. The inter-molecular inter-actions were also investigated using Hirshfeld surface studies and two-dimensional fingerprint images.

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Crystal structure and Hirshfeld surface analysis of 4-(3-meth-oxy-phen-yl)-2,6-di-phenyl-pyridine.

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Crystal structure and Hirshfeld surface analysis of 2-chloro-<i>N</i>-(4-meth-oxy-phen-yl)acetamide.

Project description:In the title mol-ecule, C9H10ClNO2, the meth-oxy group lies very close to the plane of the phenyl ring while the acetamido group is twisted out of this plane by 28.87 (5)°. In the crystal, a three-dimensional structure is generated by N-H⋯O, C-H⋯O and C-H⋯Cl hydrogen bonds plus C-H⋯π(ring) inter-actions. A Hirshfeld surface analysis of the inter-molecular inter-actions was performed and indicated that C⋯H/H⋯C inter-actions make the largest contribution to the surface area (33.4%).

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Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluoro-phen-yl)-2-methyl-4-oxobutan-2-yl]malonate.

Project description:The title compound, C18H23FO5, was synthesized by reacting diethyl malonate with 1-(4-fluoro-phen-yl)-3-methyl-but-2-en-1-one. The mol-ecule adopts a loose conformation stabilized by weak C-H?O and C-H?? inter-actions. In the crystal, the mol-ecules are joined by C-H?O contacts into infinite chains along the b-axis direction with a C(6) graph-set motif. Hirshfeld surface analysis and fingerprint plots demonstrate the predominance of H?H, O?H and F?H inter-molecular inter-actions in the crystal structure.

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The crystal structure and Hirshfeld surface analysis of 1-(2,5-di-meth-oxy-phen-yl)-2,2,6,6-tetra-methyl-piperidine.

Project description:In the title compound, C17H27NO2, the piperidine ring has a chair conformation and is positioned normal to the benzene ring. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains propagating along the c-axis direction.

| S-EPMC7274006 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of tris-(2,2'-bi-pyridine)-nickel(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) dihydrate.

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Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis-[2-meth-oxy-4-(prop-2-en-1-yl)phen-oxy]propane.

Project description:The asymmetric unit of the title compound, C23H28O4, comprises two half-mol-ecules, with the other half of each mol-ecule being completed by the application of twofold rotation symmetry. The two completed mol-ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol-ecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C-H⋯π(ring) inter-actions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.4%), H⋯C/C⋯H (21.8%) and H⋯O/O⋯H (12.3%) inter-actions. Optimized structures using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structures in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

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