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2-(3,4-Di-meth-oxy-phen-yl)-4-(thio-phen-2-yl)-2,3-di-hydro-1,5-benzo-thia-zepine.

ABSTRACT: In the title compound, C21H19NO2S2, the seven-membered thia-zepine ring adopts a slightly distorted twist boat conformation. The dihedral angle between the benzene rings is 67.4 (2)°. The mean plane of the thio-phene ring is twisted by 59.3 (2) and 87.7 (2)° from the mean planes of the benezene rings. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(20) loops.

SUBMITTER: Manjunath BC

PROVIDER: S-EPMC3998289 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

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2-(3,4-Di-meth-oxy-phen-yl)-4-(thio-phen-2-yl)-2,3-di-hydro-1,5-benzo-thia-zepine.

Manjunath B C BC Manjula M M Raghavendra K R KR Shashikanth S S Ajay Kumar K K Lokanath N K NK

Acta crystallographica. Section E, Structure reports online 20140108 Pt 2

In the title compound, C21H19NO2S2, the seven-membered thia-zepine ring adopts a slightly distorted twist boat conformation. The dihedral angle between the benzene rings is 67.4 (2)°. The mean plane of the thio-phene ring is twisted by 59.3 (2) and 87.7 (2)° from the mean planes of the benezene rings. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(20) loops. ...[more]

PMID: 24764850

Similar Datasets

4-(Thio-phen-2-yl)-2-[4-(tri-fluoro-meth-yl)phen-yl]-2,3-di-hydro-1,5-benzo-thia-zepine.

Project description:In the title compound, C20H14F3NS2, the seven-membered thia-zepine ring adopts a slightly distorted twist-boat conformation. The mean plane of the five-membered thio-phene ring fused to the thia-zepine ring is twisted by 32.3 (3) and 55.6 (4)° from the benzene and phenyl rings, respectively. In the crystal, inversion dimers linked by pairs of weak C-H⋯N inter-actions are observed.

| S-EPMC3998467 | biostudies-literature

2-(4-Fluoro-phen-yl)-4-(thio-phen-2-yl)-2,3-di-hydro-1,5-benzothia-zepine.

Project description:In the title compound, C19H14FNS2, the seven-membered thia-zepine ring adopts a slightly distorted twist boat conformation. The dihedral angle between the benzene rings is 53.6 (1)°. The mean plane of the thia-zepine ring is twisted by 34.3 (7)° and 36.6 (7)° from the benezene rings. A C-H⋯F interaction generates stacking of molecules along the ab plane.

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Crystal structures of 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one and 2-(2-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one.

Project description:The crystal structures are reported of the isomeric compounds 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one, (I), and 2-(2-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one, (II), both C20H14N2O3S, being the para-nitro and ortho-nitro forms, respectively, the meta-form of which is known [Yennawar et al. (2013). Acta Cryst. E69, o1679]. The six-membered thia-zone ring fused with a benzene ring displays a screw-boat conformation with a total puckering amplitude of 0.627 (1) Å in (I), and a near screw-boat conformation with a total puckering amplitude of 0.600 (1) Å in (II). The dihedral angles between the planes of the substituent nitrophenyl and phenyl and rings with the benzene ring of the parent benzo-thia-zone moiety are 75.93 (5) and 82.61 (5)° [in (I)], and 76.79 (6) and 71.66 (6)° [in (II)]. Weak inter-molecular C-H⋯O hydrogen-bonding inter-actions between aromatic H-atom donors and both a nitro-O atom and a thia-zone O-atom acceptor in (I) and a thia-zone O atom in (II) are present, forming in (I) a centrosymmetric 22-membered cyclic dimer which is extended through a similar inversion-related 14-membered cyclic hydrogen-bonding association into a zigzag chain structure extending along c. In (II), a single inter-molecular C-H⋯O hydrogen bond gives a chain structure extending along b. In addition, weak C-H⋯π inter-actions are present in both structures [minimum C⋯ring-centroid separations = 3.630 (2) and 3.581 (2) Å, respectively].

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2-(3-Nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one.

Project description:The title compound, C20H14N2O3S, has three aromatic rings, viz. (i) a phenyl ring, (ii) a 3-nitro-phenyl and (iii) a 1,3-benzo-thia-zine fused-ring system. The dihedral angle between (i) and (ii) is 85.31 (15)°, between (ii) and (iii) is 81.33 (15)° and between (i) and (iii) is 75.73 (15)°. The six-membered 1,3-thia-zine ring has an envelope conformation with the C atom in the 2-position forming the flap. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3884335 | biostudies-literature

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

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2,3-Diphenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one.

Project description:In the title compound, C20H15NOS, the dihedral angle between the phenyl rings is 74.25 (6)°. The six-membered 1,3-thia-zine ring has an envelope conformation with the C atom at the 2-position forming the flap. The crystal structure features weak C-H⋯O inter-actions, which lead to the formation of a tape motif along [110].

| S-EPMC3998534 | biostudies-literature

2-[5-(Benzo[d]thia-zol-2-yl)thio-phen-2-yl]benzo[d]thia-zole.

Project description:The structure of the title compound, C(18)H(10)N(2)S(3), consists of a central thio-phene ring and two terminal thia-zole rings. The two S atoms of the thia-zole rings are trans to the thio-phene S atom sulfur. The thia-zole rings are approximately coplanar with the thio-phene ring, with dihedral angles of 6.23 (11) and 4.81 (11)° between them. In the crystal, zigzag chains are formed along [010] by weak C-H⋯N inter-actions.

| S-EPMC2983588 | biostudies-literature

3,4-O-(2,3-Dimethoxy-butane-2,3-di-yl)-S-(4-methyl-phen-yl)-1-thia-?-d-manno-pyran-oside.

Project description:In the title mol-ecule, C(19)H(28)O(7)S, the six-membered manno-pyran-oside and dioxane rings both display typical chair conformations. In the crystal structure, the hydr-oxy groups are involved in inter-molecular hydrogen bonds, which link the mol-ecules into chains extended along the b axis.

| S-EPMC2961734 | biostudies-literature

(E)-4-[7-(2,3-Di-hydro-thieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzo-thia-diazol-4-yl]-2-[(neo-pentyl-imino)-meth-yl]phenol.

Project description:In the title mol-ecule, C24H23N3O3S2, the benzo-thia-diazole ring system is essentially planar, with an r.m.s. deviation of 0.020 (8) Å. The thio-phene and hy-droxy-substitiuted rings form dihedral angles of 23.43 (9) and 35.45 (9)°, respectively, with the benzo-thia-diazole ring system. An intra-molecular O-H⋯N hydrogen bond is observed. In the crystal, weak C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-centroid distance = 3.880 (3) Å] link mol-ecules into chains along [100]. In addition, there are short S⋯S contacts [3.532 (3) Å] which link these chains, forming a two-dimensional network parallel to (010).

| S-EPMC4158547 | biostudies-literature

3-(2,3-Di-meth-oxy-phen-yl)-2,3-di-hydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one.

Project description:In the title compound, C21H18O4, the central pyran ring is in an envelope conformation and the dihedral angle between the benzene ring and naphthalene ring system is 88.31 (1)°. The meth-oxy groups at the ortho and meta positions of the benzene ring are tilted to the ring with C-C-O-C torsion angles of 105.9 (4) and 9.5 (5)°, respectively. In the crystal, pairwise C-H⋯O hydrogen bonds form R 2 2(14) inversion dimers, which are linked by another pair of C-H⋯O hydrogen bonds to form [210] chains in the crystal.

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