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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

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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.

Project description:In the crystal structure of title compound, C(14)H(17)Cl(2)NOS, the cyclo-hexyl ring has a chair conformation and connects with an equatorial N atom. Mol-ecules are connected via N-H⋯O hydrogen bonds into chains.

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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.

Project description:In the title mol-ecule, C15H20N4OS2, the acetamido fragment is nearly coplanar with the pyridyl ring [C-N-C-C torsion angle = -4.1?(2)°], while the cyclo-hexyl-sulfanyl portion protrudes from this plane [N-C-C-S torsion angle = -40.8?(6)°]. In the crystal, alternating pairwise N-H?O and N-H?N hydrogen bonds across inversion centres form chains along [101], which are associated into stepped layers via offset ?-? stacking between pyridyl rings [centroid-centroid distance = 3.566?(1)?Å]. The cyclo-hexyl group and the two atoms of the S-C bond attached to it are disordered over two sets of sites with site-occupancy factors of 0.8845?(18) and 0.1155?(18).

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

Project description:The five-membered ring in the title imidazolidinone derivative, C(11)H(12)N(2)O(2)S, adopts an envelope conformation with the S-bound C atom being the flap atom. Overall, the mol-ecule has a U-shaped conformation as both rings are folded towards each other [dihedral angle = 31.66 (6)°]. An eight-membered amide {⋯HNCO}(2) synthon leads to hydrogen-bonded dimeric aggregates in the crystal: these are additionally linked by C-H⋯π inter-actions.

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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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2-Methyl-1,2,3,4-tetra-hydro-isoquinolin-6-yl N-phenyl-carbamate.

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3,6-Dimethyl-1-phenyl-4-(2-thien-yl)-8-(2-thienylmethyl-ene)-5,6,7,8-tetra-hydro-1H-pyrazolo[3,4-b][1,6]naphthyridine.

Project description:In the mol-ecule of the title compound, C(26)H(22)N(4)S(2), the pyrazole ring is oriented at a dihedral angle of 0.85?(3)° with respect to the adjacent naphthyridine ring, while the other ring of naphthyridine adopts an envelope conformation. The dihedral angle between phenyl and pyrazole rings is 87.65?(3)°. In the crystal structure, weak inter-molecular C-H?N inter-actions link the mol-ecules into chains. The ?-? contacts between the naphthyridine rings and the naphthyridine and thio-phene rings [centroid-centroid distances = 3.766?(3) and 3.878?(3)?Å] may further stabilize the structure. A weak C-H?? inter-action is also present.

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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 ?-? 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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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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