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4-Chloro-N-methyl-2-(1,2,3,4-tetra-hydro-isoquinolin-1-yl)aniline.

ABSTRACT: The racemic title compound, C(16)H(17)ClN(2), shows a tetra-hydro-isoquinoline skeleton with a 4-chloro-N-methyl-aniline group linked to the C atom at position 1. The dihedral angle between the benzene rings is 85.82?(4)°. An intra-molecular N-H?N hydrogen bond occurs. In the crystal, mol-ecules are linked through inter-molecular C-H?? inter-actions.

SUBMITTER: Harrad MA

PROVIDER: S-EPMC3011792 | biostudies-literature |

REPOSITORIES: biostudies-literature

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

Project description:In the mol-ecule of the title compound, C(17)H(18)N(2)O(2), the piperidine ring adopts a half-chair form. The two benzene rings are individually planar and make a dihedral angle of 53.90°. The crystal structure is stabilized by inter-molecular N-H?N hydrogen bonds and ?-? stacking inter-actions (centroid-centroid distance = 3.962?Å).

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Project description:The title compound, C(29)H(27)NO(4)S(2), was synthesized by reaction of trans-rac-4-(hydroxy-meth-yl)-2-phenethyl-3-(thio-phen-2-yl)-3,4-dihydro-isoquinolin-1(2H)-one and 4-methyl-benzene-1-sulfonyl chloride in the presence of Et(3)N in CH(2)Cl(2). The relative orientations of the benzene ring (A) of the 3,4-dihydro-isoquinolinone ring system, the thio-phene ring (B), the benzene ring (C) of the methyl-benzene group and the phenyl ring (D) result in the following dihedral angles: A/B = 80.91?(16), A/C = 22.79?(18), A/D = 9.9?(2), B/C = 80.73?(19), B/D = 88.9?(2) and C/D = 29.9?(2)°. The crystal structure is stabilized by weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions.

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Crystal structure of 3-hy-droxy-methyl-1,2,3,4-tetra-hydro-isoquinolin-1-one.

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Project description:The title compound, C(21)H(18)ClN, was synthesized by an enanti-oselective Brønsted acid-catalysed transfer hydrogenation reaction. The six-membered heterocycle adopts a half-chair conformation. It has the biphenyl residue in an axial position. The two rings of the biphenyl residue are almost coplanar [dihedral angle = 2.65?(9)°]. The crystal packing is stabilized by N-H?Cl hydrogen bonds, which connect the mol-ecules into chains running along the a axis.

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Project description:The asymmetric unit of the title compound, C(12)H(17)NO(3), contains two mol-ecules with different conformations. It is a polymorph of the monoclinic form [El Antri et al. (2004 ?). Mol-ecules, 9, 650-657]; the samples were crystallized at different temperatures from the same solvent. In both structures, mol-ecules are linked by O-H?N hydrogen bonds, forming chains. The conformations of the chains and their packing differ markedly in the two polymorphs.

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Ethyl 4-(4-chloro-phen-yl)-6-methyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(15)ClN(2)O(2)S, the tetra-hydro-pyrimidine ring adopts a twisted boat conformation with the carbonyl group in an s-trans conformation with respect to the C=C double bond of the six-membered tetra-hydro-pyrimidine ring. The mol-ecular conformation is determined by an intra-molecular C-H?? inter-action. The crystal structure is further stabilized by inter-molecular N-H?O mol-ecular chains and centrosymmetric N-H?S dimers.

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Methyl (E)-2-[(3-chloro-4-cyano-phenyl)-imino]-4-(4-chloro-phen-yl)-6-methyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(20)H(16)Cl(2)N(4)O(2), the dihedral angles between the planes of the chloro-phenyl, chloro-cyano-phenyl-imine and ester groups and the plane of the six-membered tetra-hydro-pyrimidine ring are 86.9?(2), 72.6?(2) and 7.9?(2)°, respectively. The Cl atom substituent on the cyano-phenyl ring is disordered over two rotationally related sites [occupancy factors 0.887?(2):0.113?(2)], while the mol-ecular conformation is stabilized by the presence of an intra-molecular aromatic C-H?? inter-action. Both N-H groups participate in separate inter-molecular hydrogen-bonding associations with centrosymmetric cyclic motifs [graph sets R(2) (2)(8) and R(2) (2)(12)], resulting in ribbons parallel to [010]. Further weak C-H?O hydrogen bonds link these ribbons into a two-dimensional mol-ecular assembly.

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