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(Z)-3-(2-Meth-oxy-benz-yl)-1,5-benzo-thia-zepin-4(5H)-one.

ABSTRACT: In the title compound, C(17)H(15)NO(2)S, the seven-membered thia-zepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean planes of the benzothia-zepin ring system and the attached benzene ring is 47.7 (1)°. In the crystal, pairs of N-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, generating R(2) (2)(8) ring motifs. These dimers are further connected into a chain along the a axis by C-H⋯O hydrogen bonds, resulting in R(2) (2)(14) ring motifs. The crystal packing also features C-H⋯π inter-actions.

SUBMITTER: Selvakumar R

PROVIDER: S-EPMC3393937 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(Z)-3-(3,4-Di-meth-oxy-benz-yl)-1,5-benzo-thia-zepin-4(5H)-one.

Project description:In the title compound, C18H17NO3S, the thia-zepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzo-thia-zepin ring system and the benzene ring is 60.3?(1)°. In the crystal, mol-ecules are linked by two pairs of inversion-related N-H?O and C-H?O hydrogen bonds, generating alternating R 2 (2)(8) and R 2 (2)(6) ring motifs, respectively, in a zigzag supra-molecular chain that runs along the c axis. These chains stack along the a axis via S?C [3.424?(2)?Å] contacts. A three-dimensional supra-molecular network is consolidated by C-H?? and ?-? inter-actions [inter-centroid distance between di-meth-oxy-benzene rings = 3.815?(1)?Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477?(6) .

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(Z)-3-(2,4-Dichloro-benz-yl)-1,5-benzo-thia-zepin-4(5H)-one.

Project description:In the title compound, C16H11Cl2NOS, the seven-membered thia-zepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 78.6 (1)°. The mol-ecular conformation is stabilized by a weak intra-molecular C-H⋯Cl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, generating R 2 (2)(8) ring motifs. The crystal packing also features alternating π-π inter-actions between benzothia-zepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichloro-benzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture.

| S-EPMC3629614 | biostudies-literature

(Z)-3-(4-Chloro-benz-yl)-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound, C(16)H(12)ClNOS, the seven-membered thia-zepine ring adopts a distorted twisted boat conformation. The dihedral angle between the least-squares planes of the 1,5-benzothia-zepine ring system and the benzene ring is 50.2 (1)°. In the crystal, pairs of N-H⋯O hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R(2) (2)(8) ring motifs. The crystal packing is further stabilized by π-π inter-actions [centroid-centroid distance = 3.763 (2) Å].

| S-EPMC3393941 | biostudies-literature

(Z)-3-(2-Chloro-benz-yl)-1,5-benzothia-zepin-4(5H)-one.

Project description:In the crystal structure of the title compound, C(16)H(12)ClNOS, the mol-ecules are linked into centrosymmetric R(2) (2)(8) dimers via pairs of N-H⋯O hydrogen bonds. The seven-membered ring adopts a boat conformation.

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2-(Furan-2-yl)-5-(2-nitro-benz-yl)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:The title compound, C(20)H(16)N(2)O(4)S, was prepared by introduction of a 2-nitro-benzyl group to 2-(furan-2-yl)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one via an alkaline-catalysed reaction. The thia-zepine ring adopts a twist-boat conformation. The furan ring is oriented at dihedral angles of 56.75?(14) and 10.82?(14)° with respect to the two benzene rings, while the two benzene rings make a dihedral angle of 62.96?(10)°. Weak inter-molecular C-H?O hydrogen bonds occur in the crystal structure.

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Crystal structure of (Z)-3-(4-meth-oxy-benzyl-idene)-2,3-di-hydro-benzo[b][1,4]thia-zepin-4(5H)-one.

Project description:In the title compound, C17H15NO2S, the two C atoms linking the S and carbonyl C atoms of the seven-membered thia-zepine ring are disordered over two sites, with occupancies of 0.511 (4) and 0.489 (4); both disorder components adopt distorted twist-boat conformations. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link inverted-related mol-ecules into dimers, incorporating R 1 (2)(6) and R 2 (2)(8) ring motifs; the acceptor carbonyl O atom is bifurcated. These dimers are further linked by C-H⋯O hydrogen bonds, forming supra-molecular tapes running along the a axis.

| S-EPMC4331881 | biostudies-literature

7-Bromo-3,3-dibutyl-8-meth-oxy-2,3-di-hydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound C18H26BrNO2S, the thia-zepine ring adopts a boat conformation. The dihedral angle between the mean planes through the benzene ring and the four C atoms making up the basal plane of the boat is 35.8 (2)°. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(8) loops.

| S-EPMC3770397 | biostudies-literature

1,5-Bis[(2-meth-oxy-eth-oxy)meth-yl]-1,5-naphthyridine-4,8(1H,5H)-dione.

Project description:The complete mol-ecule of the title compound, C(16)H(22)N(2)O(6), is generated by crystallographic inversion symmetry. The conformation of the N-C-O-C fragment of the side chain is approximately gauche [torsion angle = -74.84 (17)°]. In the crystal, weak C-H⋯O inter-actions link the mol-ecules.

| S-EPMC3274977 | biostudies-literature

(Z)-3-Benzyl-1,5-benzothia-zepin-4(5H)-one.

Project description:In the crystal structure of the title compound, C(16)H(13)NOS, mol-ecules are linked into cyclic centrosymmetric R(2) (2)(8) dimers via pairs of N-H?O hydrogen bonds. The seven-membered ring adopts a boat conformation.

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(Z)-3-(3,4-Dimeth-oxy-benzyl-idene)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound, C18H17NO3S, the seven-membered thia-zepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 5.9 (1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯S hydrogen bond, which generates an S(7) ring motif. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, incorporating R 1 (2)(6) and R 2 (2)(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C-H⋯O hydrogen bonds, forming supra-molecular tapes running along the a axis. These are connected into the three-dimensional architecture by C-H⋯π inter-actions.

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