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Crystal structure of (2-methyl-4-phenyl-4H-benzo[4,5]thia-zolo[3,2-a]pyrimidin-3-yl)(phen-yl)methanone.

ABSTRACT: In the title compound, C24H18N2OS, the pyrimidine ring has a flat envelope conformation with the methine C atom as the flap. The attached phenyl and benzoyl rings are inclined to the mean plane of the pyrimidine ring by 84.87?(8) and 75.33?(9)°, respectively. The benzo-thia-zolo group is planar (r.m.s. deviation = 0.009?Å) and inclined to the mean plane of the pyrimidine ring by 3.27?(6)°. In the crystal, mol-ecules are linked by pairs of C-H?N hydrogen bonds, forming inversion dimers.

SUBMITTER: Sankar T

PROVIDER: S-EPMC4420141 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl 4-(2,4-di-chloro-phen-yl)-2-methyl-4H-benzo[4,5]thia-zolo[3,2-a]pyrimidine-3-carboxyl-ate.

Project description:In the title compound, C20H16Cl2N2O2S, the pyrimidine ring has a screw-boat conformation. The attached di-chloro-phenyl ring is twisted at an angle of 89.29 (13)° with respect to the pyrimidine ring mean plane. The benzo-thia-zole group is approximately planar (r.m.s. deviation = 0.008 Å) and inclined to the pyrimidine ring mean plane by 3.04 (10)°. The carboxyl-ate group assumes an extended conformation with respect to the pyrimidine ring, which can be seen from the O=C-O-C torsion angle of 3.2 (4) °. In the crystal, mol-ecules are linked via C-H⋯O and C-H⋯N hydrogen bonds, forming slabs lying parallel to (100).

| S-EPMC4420040 | biostudies-literature

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| S-EPMC4518966 | biostudies-literature

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Project description:In the title compound, C(14)H(8)ClN(3)S, the dihedral angle between the approximately planar triple-fused ring system (r.m.s. deviation = 0.065?Å) and the pendant phenyl ring is 62.25?(5)°. In the crystal, mol-ecules are linked into infinite chains along the c-axis direction by C-H?N hydrogen bonds. Aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.7499?(8) and 3.5644?(8)?Å] and weak C-H?? inter-actions are also observed.

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Project description:In the title compound, C(8)H(9)N(3)S(2), the n-propyl chain is disordered over two orientations (site-occupancy ratio = 0.522:0.478) and is roughly perpendicular to the fused thia-zolotriazine system. The angle between the fused ring and the propyl chain is 83.6 (1)° [ 82.2 (1)° for the disordered chain]. The structure is stabilized by C-H⋯N hydrogen bonds.

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Project description:In the title mol-ecular salt, C(16)H(13)N(2)OS(+)·HSO(4) (-), the thia-zolo[3,2-a]benzimidazolium ring system is roughly planar [maximum deviation = 0.046?(3)?Å] and makes a dihedral angle of 58.22?(11)° with the benzene ring. The meth-oxy group is almost coplanar with its attached benzene ring [C(meth-yl)-O-C-C = -1.6?(5)°]. In the crystal, the cation is linked to the anion by a bifurcated N-H?(O,O) hydrogen bond, generating an R(1) (2)(4) ring motif. The ion pairs are then connected by a C-H?O hydrogen bond into inversion dimers and these dimers are further linked by O-H?O hydrogen bonds into an infinite tape along [100]. A ?-? stacking inter-action [centroid-to-centroid distance = 3.5738?(18)?Å] and a short inter-molecular contact [S?O = 2.830?(3)?Å] are also observed.

| S-EPMC3414329 | biostudies-literature

Crystal structure of (E)-2-benzyl-idene-4-[(3-phenyl-4,5-di-hydro-isoxazol-5-yl)meth-yl]-2H-benzo[b][1,4]thia-zin-3(4H)-one.

Project description:In the title compound, C25H20N2O2S, the di-hydro-isoxazole ring exhibits an envelope conformation with the methine atom being the flap, while the 1,4-thia-zine ring displays a screw-boat conformation. The six-membered ring fused to the 1,4-thia-zine ring makes dihedral angles of 63.04 (2) and 54.7 (2)° with the mean planes through the five-membered heterocycle and the attached phenyl ring, respectively. The phenyl group connected to the 1,4-thia-zine ring is disordered over two sites [major component = 0.57 (2)]. The most prominent inter-actions in the crystal structure are C-H⋯O hydrogen bonds that link mol-ecules, forming inversion dimers, and C-H⋯N hydrogen bonds that link the dimers into columns parallel to the b axis.

| S-EPMC4459330 | biostudies-literature

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].

| S-EPMC4438845 | biostudies-literature

(Z)-2-(4-Chloro-benzyl-idene)benzo[d]thia-zolo[3,2-a]imidazol-3(2H)-one.

Project description:The mol-ecule of the title compound, C(16)H(9)ClN(2)OS, is approximately planar, the dihedral angle between the thia-zolo[3,2-a]benzimidazole ring system and the 4-chloro-phenyl ring being 2.10 (5)°. An intra-molecular C-H⋯S inter-action generates an S(6) ring motif. In the crystal, mol-ecules are stacked into columns along the b axis by π-π inter-actions with centroid-centroid distances of 3.6495 (7)-3.9546 (8) Å.

| S-EPMC3344520 | biostudies-literature

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

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