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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.

ABSTRACT: 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.

SUBMITTER: Aslam S

PROVIDER: S-EPMC3379518 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

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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.

Aslam Sana S Siddiqui Hamid Latif HL Ahmad Matloob M Zia-Ur-Rehman Muhammad M Parvez Masood M

Acta crystallographica. Section E, Structure reports online 20120531 Pt 6

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 struct ...[more]

PMID: 22719716

Similar Datasets

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothia-zin-2-yl)-N'-(2-thienylmethyl-idene)acetohydrazide.

Project description:In the title mol-ecule, C(18)H(17)N(5)O(3)S(2), the heterocyclic thia-zine ring adopts a twist boat conformation, with the S and N atoms displaced by 0.480?(7) and 0.205?(8)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The pyrazole and benzene rings are tilted at an angle of 10.9?(2)° with respect to one another. The crystal structure is stabilized by inter-molecular N-H?O and C-H?N hydrogen bonds, resulting in dimers forming nine-membered rings of graph-set motif R(2) (2)(9). In addition, inter-molecular C-H?O inter-actions result in chains of mol-ecules along the c axis, further consolidating the crystal packing.

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Isoprop-yl (3,4-dimethyl-5,5-dioxo-4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)acetate.

Project description:In the title mol-ecule, C(16)H(19)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.547?(2) and -0.254?(3)?Å, respectively, from the plane formed by the remaining atoms. In the crystal, weak C-H?N and C-H?O hydrogen bonds link the mol-ecules.

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Project description:The asymmetric unit of the title compound, C(20)H(18)ClN(5)O(3)S, contains two independent mol-ecules with significantly different conformations of the heterocyclic thia-zine rings. In both mol-ecules, the thia-zine rings adopt half-chair conformations, with the S atoms displaced by 0.382?(3) and 0.533?(3)?Å and N atoms -0.351 and -0.275?Å, respectively, from the planes formed by the remaining ring atoms. The crystal structure is stabilized by weak inter-molecular N-H?O and C-H?O inter-actions.

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2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N-(2-fluoro-benz-yl)acetamide.

Project description:In the title mol-ecule, C(20)H(19)FN(4)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S atom displaced by 0.668 (4) Å from the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined with respect to each other at a dihedral angle of 17.4 (3)°. The acetamide chain (O/N/C/C/C) linking the pyrazole and 2-fluoro-benzyl rings is essentially planar (r.m.s. deviation = 0.030 Å) and forms dihedral angles with the mean planes of these rings of 78.8 (2) and 78.89 (14)°, respectively. The crystal structure is stabilized by N-H⋯O and C-H⋯O hydrogen-bonding inter-actions, resulting in a six-membered ring with an R(2) (1)(6) motif, while C-H⋯O and C-H⋯F hydrogen-bonding inter-actions result in chains of mol-ecules lying along the c axis in a zigzag fashion.

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2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-1-(4-meth-oxy-phen-yl)ethanone.

Project description:In the title mol-ecule, C(20)H(19)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.492?(6) and 0.199?(6)?Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 9.4?(2)° with respect to the benzene ring, which lies almost perpendicular to the pyrazole ring, with a dihedral between the two planes of 78.07?(9)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds.

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2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N'-(3-meth-oxy-benzyl-idene)aceto-hydrazide dimethyl-formamide hemisolvate.

Project description:In the title compound, C(21)H(21)N(5)O(4)S·0.5C(3)H(7)NO, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by -0.451?(5) and 0.233?(5)?Å, respectively, from the plane formed by the remaining ring atoms. The asymmetric unit contains a disordered half-mol-ecule of solvent lying close to inversion centers. The crystal structure is stabilized by weak inter-molecular N-H?O and C-H?O inter-actions.

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2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N-(3-meth-oxy-benz-yl)acetamide.

Project description:The asymmetric unit of the title compound, C(21)H(22)N(4)O(4)S, contains two mol-ecules (A and B), in which the thia-zine rings adopt an S-envelope conformation with the S atoms displaced by 0.621?(2) and 0.697?(2)?Å from the mean planes formed by the remaining ring atoms. The dihedral angles between the N-methyl-acetamide groups and the meth-oxy-benzene rings are 8.67?(10) and 54.49?(6)° in the two mol-ecules and the equivalent torsion angles in the N-methyl-acetamide chains connecting the ring systems also differ. In the crystal, N-H?O hydrogen bonds connect the components into C(4) [100] chains of alternating A and B mol-ecules. The packing is consolidated by weak C-H?O inter-actions, which generate a three-dimensional network.

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Ethyl 2-(3,4-dimethyl-5,5-dioxo-1H,4H-benzo[e]pyrazolo-[4,3-c][1,2]thia-zin-1-yl)acetate.

Project description:In the title mol-ecule, C(15)H(17)N(3)O(4)S, the heterocyclic thia-zine ring adopts a twist-boat conformation, which differs from that in related compounds, with adjacent S and C atoms displaced by 0.981?(4) and 0.413?(5)?Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean plane of the benzene ring makes a dihedral angle of 23.43?(14)° with the mean plane of the pyrazole ring. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds to form a three-dimensional network. The H atoms of the methyl group attached to the pyrazole ring were refined over six sites with equal occupancies.

| S-EPMC3470368 | biostudies-literature

3,4-Dimethyl-2-(2-oxo-2-phenyl-eth-yl)-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zine-5,5-dione.

Project description:In the title mol-ecule, C(19)H(17)N(3)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.530?(5) and 0.229?(6)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 3.8?(3)° with respect to the benzene ring, which lies almost perendicular to the pyrazole ring, with a dihedral between the two planes of 89.22?(11)°. Weak inter-molecular C-H?O hydrogen-bonding inter-actions are present.

| S-EPMC3275247 | biostudies-literature

3-[4-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)phen-yl]-2-hy-droxy-1-mesitylprop-2-en-1-one hexane hemisolvate.

Project description:In the title compound, C(29)H(27)N(3)O(4)S·0.5C(6)H(14), the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.500?(5) and 0.229?(5)?Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The mean planes of the pyrazole ring and the benzene ring bonded to it form a dihedral angle of 35.76?(11)° and an intra-molecular O-H?O hydrogen bond ocurs. The crystal structure features O-H?O and C-H?O hydrogen bonds. There is a half-mol-ecule of hexane in the asymmetric unit lying about an inversion center. It is disordered over two sets of sites with occupancy factors 0.590?(9) and 0.410?(9).

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