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- W2226084683 abstract "In the title compound, C13H16N10O2S·C5H9NO·H2O, the entire 1-methylpyrrolidin-2-one (NMP) molecule is disordered over two sites with occupancies of 0.488 (5) and 0.512 (5). The six-membered triazine ring and the two five-membered pyrazole and thiadiazole rings, together with the diazene (–N=N–) linkage are almost coplanar (r.m.s. deviation for the non-H atoms = 0.0256 Å) with methyl groups from the tert-butyl substituent on the pyrazole ring located above and below the plane. Three intramolecular N—H⋯N hydrogen bonds contribute to the planarity of the system. The O atom of the NMP molecule is hydrogen bonded to an O—H group of water. In turn, the water molecule is hydrogen bonded to the mono-azo skeleton through intermolecular N—H⋯O and O—H⋯N hydrogen bonds. At both ends of the long molecular axis of the main molecule there are intermolecular N—H⋯N hydrogen bonds, arranged in a head-to-tail fashion, between the N—H group of the triazine ring of one molecule and the N atom of the thiadiazole ring of a neighboring molecule. These form a polymeric chain along [110] or [1overline10]. The main molecules are stacked alternately along the b axis, which effectively cancels their dipole moments. In addition, pairs of alternate molecules are dimerized via intermolecular hydrogen bonds involving the solvent molecules." @default.
- W2226084683 created "2016-06-24" @default.
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- W2226084683 date "2010-03-27" @default.
- W2226084683 modified "2023-09-24" @default.
- W2226084683 title "6-{5-Amino-3-<i>tert</i>-butyl-4-[(<i>E</i>)-(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-1,3,5-triazine-2,4(1<i>H</i>,3<i>H</i>)-dione–1-methylpyrrolidin-2-one–water (1/1/1)" @default.
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- W2226084683 doi "https://doi.org/10.1107/s1600536810010871" @default.
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