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2-(5-Chloro-1,3-benzothia-zol-2-yl)-4-meth-oxy-phenol.

ABSTRACT: In the mol-ecule of the title compound, C(14)H(10)ClNO(2)S, the dihedral angle between the almost planar benzothia-zole ring system [maximum deviation = 0.005?(2)?Å] and the benzene ring is 1.23?(9)°. The conformation of the mol-ecule is stabilized by an intra-molecular O-H?N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked into layers parallel to the ac plane by C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.7365?(12)?Å].

SUBMITTER: Yousuf S

PROVIDER: S-EPMC3470231 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

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2-(5-Chloro-1,3-benzothia-zol-2-yl)-4-meth-oxy-phenol.

Yousuf Sammer S Shah Shazia S Ambreen Nida N Khan Khalid M KM Ahmad Shakil S

Acta crystallographica. Section E, Structure reports online 20120908 Pt 10

In the mol-ecule of the title compound, C(14)H(10)ClNO(2)S, the dihedral angle between the almost planar benzothia-zole ring system [maximum deviation = 0.005 (2) Å] and the benzene ring is 1.23 (9)°. The conformation of the mol-ecule is stabilized by an intra-molecular O-H⋯N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked into layers parallel to the ac plane by C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-centroid distance = 3.7365 (12) Å]. ...[more]

PMID: 23125675

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2-[(1,3-Benzothia-zol-2-yl)imino-meth-yl]phenol.

Project description:The title compound, C(14)H(10)N(2)OS, is nearly planar, with a maximum deviation of 0.0698 (13) Å from the mean plane, and exists in an E configuration with respect to the C=N bond. The dihedral angle between the two benzene rings is 2.81 (9)°. There is an intra-molecular O-H⋯N hydrogen bond and inter-molecular C-H⋯O and C-H⋯N hydrogen bonds.

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2-(1,3-Benzothia-zol-2-yl)-6-eth-oxy-phenol.

Project description:In the title compound, C(15)H(13)NO(2)S, the benzothia-zole unit is essentially planar [maximum deviation = -0.0099 (5) Å for the S atom] and is oriented at a dihedral angle of 4.8 (5)° with respect to the benzene ring. An intra-molecular O-H⋯N hydrogen bond generates an S(6) ring motif. The crystal packing is stabilized by C-H⋯π inter-actions.

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2-[(1,3-Benzothia-zol-2-yl)imino-meth-yl]-4-bromo-phenol.

Project description:In the title compound, C(14)H(9)BrN(2)OS, the dihedral angle between the benzene rings is 3.1?(3)°. An intra-molecular O-H?N(imine) hydrogen bond occurs. The crystal structure is stabilized by weak inter-molecular C-H?O inter-actions.

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1-(6-Chloro-1,3-benzothia-zol-2-yl)-2-[1-(4-meth-oxy-phen-yl)ethyl-idene]hydrazine.

Project description:The asymmetric unit of the title compound, C(16)H(14)ClN(3)OS, contains two independent mol-ecules (A and B) linked into dimers via N-H⋯N hydrogen bonds. The 1,3-benzothia-zol-2-yl ring system and the benzene ring form dihedral angles of 17.08 (8) and 8.63 (7)° in mol-ecules A and B, respectively.

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A monoclinic modification of 2-[(1,3-benzothia-zol-2-yl)imino-meth-yl]phenol.

Project description:In the title Schiff base, C(14)H(10)N(2)OS, the azomethine double bond is in an E configuration; the benzothiazolyl ring (r.m.s. deviation = 0.007 Å) is coplanar with the phenyl-ene ring (r.m.s. deviation = 0.007 Å), the two rings being slightly bent at 2.6 (1)°. The hy-droxy H atom forms an intra-molecular hydrogen bond to the imino group. The bond dimensions of the monoclinic modification are similar to those of the ortho-rhom-bic modification [Liu et al. (2009 ▶). Acta Cryst. E65, o738].

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6-Meth-oxy-1,3-benzothia-zol-2-amine.

Project description:The title compound, C(8)H(8)N(2)OS, is almost planar, the C-C-O-C torsion angle associated with the meth-oxy group being 0.72 (1)°. Inter-molecular amine N-H⋯N hydrogen-bonding inter-actions form inversion dimers [graph set R(2) (2)(8)] which are extended into chains along the b axis through amine N-H⋯O hydrogen bonds.

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1-(6-Chloro-1,3-benzothia-zol-2-yl)hydrazine.

Project description:The asymmetric unit of the title compound, C(7)H(6)ClN(3)S, consists of two crystallographically independent mol-ecules (A and B). The dihedral angle between the benzothia-zole ring system and the hydrazine group is 8.71 (6)° in mol-ecule A and 7.16 (6)° in mol-ecule B. The N-N-C-N and N-N-C-S torsion angles involving the hydrazine group are 170.89 (9) and -9.96 (13)°, respectively, in mol-ecule A and 172.50 (9) and -7.43 (13)°, respectively, in mol-ecule B. In the crystal, neighbouring mol-ecules are connected via pairs of N-H⋯N hydrogen bonds, generating R(2) (2)(8) ring motifs, and are connected further by N-H⋯N hydrogen bonds into sheets lying parallel to the ab plane. The crystal studied was an inversion twin, the refined ratio of the twin components being 0.50 (3):0.50 (3).

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An ortho-rhom-bic polymorph of 2-(1,3-benzothia-zol-2-yl)-6-eth-oxy-phenol.

Project description:In the title mol-ecule, C(15)H(13)NO(2)S, an intra-molecular O-H?N hydrogen bond forms an S(6) ring motif. The benzothia-zole ring system and the benzene ring form a dihedral angle of 8.9?(3)?Å. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming chains along the b axis. In addition, ?-? inter-actions [centroid-centroid distances = 3.772?(4) and 3.879?(4)?Å] are observed.

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Crystal structure of (E)-2-{[(6-meth-oxy-1,3-benzo-thia-zol-2-yl)imino]-meth-yl}phenol.

Project description:The title compound, C15H12N2O2S, crystallizes in the ortho-rhom-bic space group Pna21 , with two mol-ecules in the asymmetric unit (Z' = 2). Each mol-ecule consists of a 2-hy-droxy Schiff base moiety linked through a spacer to a 2-amino-benzo-thia-zole moiety. Each mol-ecule contains an intra-molecular hydrogen bond between the -OH group and imine N atom, forming a six-membered ring. The two independent molecules are linked by a pair of C-H⋯O hydrogen bonds, forming dimers with an R (2) 2(20) ring motif. These dimers are further lined into sheets in the ab plane by weak inter-molecular C-H⋯N inter-actions. The structure was refined as an inversion twin.

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2-[(1,3-Benzo-thia-zol-2-yl)imino-meth-yl]-6-meth-oxy-phenol: a new monoclinic polymorph.

Project description:The title compound, C15H12N2O2S, is a P21/c polymorph of a previously reported P21/n polymorph [Büyükgüngör et al. (2004 ▶). Acta Cryst. E60, o1414-o1416]. The dihedral angle between the benzo-thia-zole (r.m.s. deviation = 0.010 Å) and the benzene ring of 7.86 (6)° compares with 10.76 (10)° in the literature structure. The meth-oxy substituent is almost coplanar with the benzene ring to which it is attached [C-O-C-C torsion angle = 178.31 (14)°] and the conformation about the imine bond [1.287 (2) Å] is E. There is an intra-molecular O-H⋯N hydrogen bond and the hy-droxy O and thio-ether S atoms are syn. In the crystal, columns are formed along the b axis as centrosymmetric dimeric aggregates, mediated by C-H⋯O inter-actions and linked by π-π inter-actions between the thia-zole and benzene rings [centroid-to-centroid distance = 3.8256 (10) Å].

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