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2-[(Z)-1,1-Dioxo-2-(2,4,5-tri-fluoro-benz-yl)-3,4-di-hydro-2H-1,2-benzo-thia-zin-4-yl-idene]acetic acid.

ABSTRACT: In the title compound, C17H12F3NO4S, the heterocyclic thia-zine ring adopts a half-chair conformation and the dihedral angle between the benzene rings is 43.28?(9)°. The ?,?-unsaturated C=C group is inclined at an angle of 21.0?(3)° to the benzene ring of the benzo-thia-zine moiety. In the crystal, inversion dimers linked by pairs of carb-oxy-lic acid O-H?O hydrogen bonds generate R 2 (2)(8) loops. Each of the F atoms accepts a Ca-H?F (a = aromatic) hydrogen bond from an adjacent mol-ecule, resulting in (001) sheets.

SUBMITTER: Parveen S

PROVIDER: S-EPMC4051037 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

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2-[(Z)-1,1-Dioxo-2-(2,4,5-tri-fluoro-benz-yl)-3,4-di-hydro-2H-1,2-benzo-thia-zin-4-yl-idene]acetic acid.

Parveen Shagufta S Hussain Saghir S Zhu Shaojuan S Hao Xin X Zhu Changjin C

Acta crystallographica. Section E, Structure reports online 20140503 Pt 6

In the title compound, C17H12F3NO4S, the heterocyclic thia-zine ring adopts a half-chair conformation and the dihedral angle between the benzene rings is 43.28 (9)°. The α,β-unsaturated C=C group is inclined at an angle of 21.0 (3)° to the benzene ring of the benzo-thia-zine moiety. In the crystal, inversion dimers linked by pairs of carb-oxy-lic acid O-H⋯O hydrogen bonds generate R 2 (2)(8) loops. Each of the F atoms accepts a Ca-H⋯F (a = aromatic) hydrogen bond from an adjacent mol-ecule, resu ...[more]

PMID: 24940218

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2-[(E)-1,1-Dioxo-2-(2,4,5-tri-fluoro-benz-yl)-3,4-di-hydro-2H-1,2-benzo-thia-zin-4-yl-idene]acetic acid.

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Project description:In the title mol-ecule, C(15)H(10)ClNO(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.527 (7) and 0.216 (7) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol-ecular structure is consolidated by an intra-molecular O-H⋯O inter-action and the crystal packing is stabilized by N-H⋯O and C-H⋯O hydrogen bonds.

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Project description:In the title compound, C(10)H(9)NO(3)S·H(2)O, the thio-morpholine ring exists in a conformation inter-mediate between twist-boat and half-chair. An inter-molecular O-H?O hydrogen bond links the acid and water mol-ecules together. In the crystal packing, inter-molecular O-H?O and C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network.

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2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)acetic acid.

Project description:In the title mol-ecule, C(13)H(13)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919?(3) and 0.300?(4)?Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32?(12)° with respect to each other. The acetate group is oriented at 80.75?(8)° with respect to the pyrazole ring. The crystal structure is stabilized by O-H?N and C-H?O hydrogen bonds, resulting in fused eight- and seven-membered rings with R(2) (2)(8) and R(2) (2)(7) graph-set motifs, respectively.

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Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(23)H(17)N(2)O(4)S, with significant differences in their conformations, e.g. the benzene rings of the benzothia-zine and benzonitrile units are inclined at 28.19?(10) and 17.89?(7)° in the two mol-ecules, with the centroids of the rings separated by 3.975?(2) and 3.637?(2)?Å, respectively. Moreover, the N-C-C-C torsion angles involving the benzoyl group are 14.3?(5) and 8.2?(5)° in the two mol-ecules, showing different degrees of rotation of this group. In both mol-ecules, the heterocyclic thia-zine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427?(6) and 0.365?(6)?Å, respectively, in one mol-ecule and by 0.356?(6) and 0.432?(6)?Å, respectively, in the other, on opposite sides of the mean planes formed by the remaining ring atoms. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and further consolidated by intra-molecular O-H?O hydrogen bonds.

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