Differential Scanning Calorimetry (DSC) as a Tool for Probing the Reactivity of Polyynes Relevant to Hexadehydro-Diels–Alder (HDDA) Cascades

Host–guest chemistry. Methanol, ethanol and propan‐1‐ol inclusion compounds of 2‐[o‐(triphenylphosphoranylidenamino) benzyliden] amino‐1H‐2, 3‐dihydroindazol‐3‐one. X‐ray structural characterization of the free host and its ethanol inclusion compound

The crystal structures of four new chiral [1,2,3]triazolo[5,1-b][1,3,4]thia­diazines are described, namely, ethyl 5′-benzoyl-5′H,7′H-spiro­[cyclo­hexane-1,6′-[1,2,3]triazolo[5,1-b][1,3,4]thia­diazine]-3′-carboxyl­ate, C19H22N4O3S, ethyl 5′-(4-meth­oxy­benzo­yl)-5′H,7′H-spiro­[cyclo­hexane-1,6′-[1,2,3]triazolo[5,1-b][1,3,4]thia­dia­zine]-3′-carboxyl­ate, C20H24N4O4S, ethyl 6,6-dimethyl-5-(4-methyl­benzo­yl)-6,7-di­hydro-5H-[1,2,3]triazolo[5,1-b][1,3,4]thia­diazine-3-carboxyl­ate, C17H20N4O3S, and ethyl 5-benzoyl-6-(4-meth­oxy­phen­yl)-6,7-di­hydro-5H-[1,2,3]triazolo[5,1-b][1,3,4]thia­diazine-3-carboxyl­ate, C21H20N4O4S. The crystallographic data and cell activities of these four com­pounds and of the structures of three previously reported similar com­pounds, namely, ethyl 5′-(4-methyl­benzo­yl)-5′H,7′H-spiro­[cyclo­pentane-1,6′-[1,2,3]triazolo[5,1-b][1,3,4]thia­diazine]-3′-carboxyl­ate, C19H22N4O3S, ethyl 5′-(4-meth­oxy­benzo­yl)-5′H,7′H-spiro­[cyclo­pentane-1,6′-[1,2,3]triazolo[5,1-b][1,3,4]thia­diazine]-3′-carboxyl­ate, C19H22N4O4S, and ethyl 6-methyl-5-(4-methyl­benzo­yl)-6-phenyl-6,7-di­hydro-5H-[1,2,3]triazolo[5,1-b][1,3,4]thia­diazine-3-carboxyl­ate, C22H22N4O3S, are contrasted and com­pared. For both crystallization and an MTT assay, racemic mixtures of the corresponding [1,2,3]triazolo[5,1-b][1,3,4]thia­diazines were used. The main manner of mol­ecular packing in these com­pounds is the organization of either enanti­omeric pairs or dimers. In both cases, the formation of two three-centre hydrogen bonds can be detected resulting from intra­molecular N—H⋯O and inter­molecular N—H⋯O or N—H⋯N inter­actions. Mol­ecules of different enanti­omeric forms can also form chains through N—H⋯O hydrogen bonds or form layers between which only weak hydro­phobic contacts exist. Unlike other [1,2,3]triazolo[5,1-b][1,3,4]thia­diazines, ethyl 5′-benzoyl-5′H,7′H-spiro­[cyclo­hexane-1,6′-[1,2,3]triazolo[5,1-b][1,3,4]thia­diazine]-3′-carboxyl­ate contains mol­ecules of only the (R)-enanti­omer; moreover, the N—H group does not participate in any significant inter­molecular inter­actions. Mol­ecular mechanics methods (force field OPLS3e) and the DFT B3LYP/6-31G+(d,p) method show that the com­pound forming enanti­omeric pairs via weak N—H⋯N hydrogen bonds is subject to greater distortion of the geometry under the influence of the inter­molecular inter­actions in the crystal. For intra­molecular N—H⋯O and S⋯O inter­actions, an analysis of the noncovalent inter­actions (NCIs) was carried out. The cellular activities of the com­pounds were tested by evaluating their anti­proliferative effect against two normal human cell lines and two cancer cell lines in terms of half-maximum inhibitory con­centration (IC50). Some derivatives have been found to be very effective in inhibiting the growth of Hela cells at nanomolar and submicromolar con­centrations with minimal cytotoxicity in relation to normal cells.

The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity.

6,7‐Dihydro‐5H‐1,2,4‐triazolo[3,4‐b][1,3,4]thiadiazine Ring Cleavage and Tautomerism of the Products: Experimental and Theoretical Study

<jats:p>C<jats:sub>38</jats:sub>H<jats:sub>38</jats:sub>N<jats:sub>8</jats:sub>O<jats:sub>3</jats:sub>S<jats:sub>2</jats:sub>, triclinic, <jats:italic>P</jats:italic>1̄ (no. 2), <jats:italic>a</jats:italic> = 10.1773(12) Å, <jats:italic>b</jats:italic> = 12.9096(15) Å, <jats:italic>c</jats:italic> = 15.1950(18) Å, <jats:italic>α</jats:italic> = 97.579(1)°, <jats:italic>β</jats:italic> = 97.967(1)°, <jats:italic>γ</jats:italic> = 109.835(1)°, <jats:italic>V</jats:italic> = 1825.2(4) Å<jats:sup>3</jats:sup>, <jats:italic>Z</jats:italic> = 2, <jats:italic>R</jats:italic><jats:sub>gt</jats:sub>(<jats:italic>F</jats:italic>) = 0.0523, <jats:italic>wR</jats:italic><jats:sub>ref</jats:sub>(<jats:italic>F</jats:italic><jats:sup>2</jats:sup>) = 0.1412, <jats:italic>T</jats:italic> = 296.15 K.</jats:p>

/pdf/synthesis-and-crystal-structure-of-6r-7s-3-ethyl-6-phenyl-6-2wmwuo1z1i.pdf

Synthesis and crystal structure of ((6R,7S)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)(phenyl)methanone hemihydrate, 2(C19H18N4OS) ⋅ H2O

Host-guest compounds. x-ray structure, differential scanning calorimetry, and thermogravimetry of methanol, ethanol, isopropanol, tert-butanol and dioxame Inclusion compounds in 7-benzoyl-6-phenyl-6,7-dihydro-1-methyl-3-methylthio-5-1.2,4-triazolo[3.4-][1,3,4]thiadiazinium bromide

Host-Guest Compounds. X-Ray Structure, Differential Scanning Calorimetry, and Thermogravimetry of Methanol, Ethanol, Isopropanol, tert.-Butanol and Dioxane Inclusion Compounds in 7-Benzoyl-6-phenyl-6,7-dihydro-1-methyl-3-methylthio-5H

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Host-guest compounds. x-ray structure, differential scanning calorimetry, and thermogravimetry of methanol, ethanol, isopropanol, tert-butanol and dioxame Inclusion compounds in 7-benzoyl-6-phenyl-6,7-dihydro-1-methyl-3-methylthio-5-1.2,4-triazolo[3.4-][1,3,4]thiadiazinium bromide

Host-Guest Compounds. X-Ray Structure, Differential Scanning Calorimetry, and Thermogravimetry of Methanol, Ethanol, Isopropanol, tert.-Butanol and Dioxane Inclusion Compounds in 7-Benzoyl-6-phenyl-6,7-dihydro-1-methyl-3-methylthio-5H