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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.

ABSTRACT: 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).

SUBMITTER: Bukhari MH

PROVIDER: S-EPMC3275214 | biostudies-other | 2012 Feb

REPOSITORIES: biostudies-other

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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.

Bukhari Mujahid Hussain MH Ahmad Matloob M Siddiqui Hamid Latif HL Gul Salman S Parvez Masood M

Acta crystallographica. Section E, Structure reports online 20120118 Pt 2

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 ...[more]

PMID: 22347070

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