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Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hy-droxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl)sulfan-yl]-N-phenyl-acetamide.

ABSTRACT: In the title mol-ecule, C₂₈H₂₇N₃O₃S, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar and an intra-molecular N-H?N hydrogen bond and a C-H??(ring) inter-action help to determine the overall conformation. In the crystal, a layer structure with the layers parallel to (10) is generated by O-H?O and C-H?O hydrogen bonds.

SUBMITTER: Al-Taifi EA

PROVIDER: S-EPMC7869536 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hy-droxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl)sulfan-yl]-N-phenyl-acetamide.

Al-Taifi Elham A EA Maraei Islam S IS Bakhite Etify A EA Demirtas Güneş G Mague Joel T JT Mohamed Shaaban K SK Ramli Youssef Y

Acta crystallographica. Section E, Crystallographic communications 20210115 Pt 2

In the title mol-ecule, C28H27N3O3S, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar and an intra-molecular N-H⋯N hydrogen bond and a C-H⋯π(ring) inter-action help to determine the overall conformation. In the crystal, a layer structure with the layers parallel to (10) is generated by O-H⋯O and C-H⋯O hydrogen bonds. ...[more]

PMID: 33614138

Similar Datasets

Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chloro-phen-yl)-4-cyano-6-hy-droxy-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl]sulfan-yl}-N-(4-chloro-phen-yl)acetamide.

Project description:In the title mol-ecule, C28H25Cl2N3O3S, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar while the cyclo-hexene ring adopts a twist-boat conformation. The two 4-chloro-phenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intra-molecular O-H⋯O hydrogen bond. The crystal packing consists of layers parallel to the bc plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (37.3%), Cl⋯H/H⋯Cl (17.6%), O⋯H/H⋯O (11.1%), C⋯H/H⋯C (10.9%) and N⋯H/H⋯N (9.7%) inter-actions.

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Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxy-phen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-iso-quino-lin-3-yl]sulfan-yl}-N-phenyl-acetamide.

Project description:The title mol-ecule, C29H29N3O4S, adopts a conformation with the two phenyl substituents disposed on opposite sides of the mean plane of the iso-quinoline unit. In the crystal, corrugated layers of mol-ecules are formed by N-H⋯O, C-H⋯N and C-H⋯S hydrogen bonds together with C-H⋯π(ring) inter-actions. These layers are connected by C-H⋯O contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (45.2%), C⋯H/H⋯C (20.2%), O⋯H/H⋯O (15.8%) and N⋯H/H⋯N (11.0%) inter-actions.

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N-Cyclo-hexyl-2-(2,3-dichloro-phenyl-sulfan-yl)acetamide.

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Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]-2-(cyclo-hexyl-sulfan-yl)acetamide.

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Project description:In the title compound, C(23)H(15)ClFNOS, the isoquinoline system and the 4-chloro-3-fluoro-phenyl ring are aligned at 80.4?(1)°. The dihedral angle between the isoquinoline system and the pendant (unsubstituted) phenyl ring is 19.91?(1)°.

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1-Acetyl-4-(phenyl-sulfan-yl)imidazolidin-2-one.

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Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]acetamide hemihydrate.

Project description:The title compound, C9H10N4OS·0.5H2O, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit, together with a water mol-ecule of crystallization. The acetamide moiety, which has an extended conformation, is inclined to the pyridine ring by 7.95 (16)° in mol-ecule A and by 1.77 (16)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked by two N-H⋯Ocarbon-yl hydrogen bonds, forming a dimer. The dimers are linked via N-H⋯N hydrogen bonds, forming ribbons that are linked by N-H⋯Owater hydrogen bonds to form sheets parallel to (110). The sheets are linked by O-H⋯N hydrogen bonds, forming slabs, and between the slabs there are weak slipped parallel π-π inter-actions [inter-centroid distance = 3.734 (2) Å, inter-planar distance = 3.3505 (11) Å and slippage = 1.648 Å], forming a three-dimensional structure.

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N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

Project description:In the title mol-ecule, C(24)H(21)ClN(4)OS(2), the central 1,2,4-triazole ring forms dihedral angles of 89.05?(9), 86.66?(9) and 82.70?(10)° with the chloro-substituted benzene ring, the methyl-sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into sheets parallel to (100) by inter-molecular N-H?N and weak C-H?O hydrogen bonds.

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Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]-2-chloro-acetamide.

Project description:In the title compound, C9H9ClN4OS, the dihedral angle between the acetamide moiety and the pyridine ring is 4.83 (12)°. The O=C-C-Cl torsion angle is 46.4 (3)° and an intra-molecular C-H⋯O inter-action generates an S(6) ring. In the crystal, mol-ecules are linked by N-H⋯O, N-H⋯N and C-H⋯N hydrogen bonds, generating sheets lying parallel to (120).

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(R)-2-Cyano-N-(1-phenyl-eth-yl)acetamide.

Project description:In the title compound, C11H12N2O, the dihedral angle between the acetamide group and the benzene ring is 68.7?(1)°. In the crystal, N-H?O and weak C-H?O hydrogen bonds link the mol-ecules into chains along the a-axis direction.

| S-EPMC3647851 | biostudies-other