Two monoclinic (P21/c; Z′ = 1) polymorphs, α (from methanol) and β (from ethanol, n-propanol and iso-propanol), of a bioactive pyrazolo[3,4-d]pyrimidine derivative have been isolated and characterised by X-ray crystallography as well as by a range of computational chemistry techniques. The different conformations observed for the molecules in the crystals are due to the dictates of molecular packing as revealed by geometry-optimisation calculations. The crucial difference in the molecular packing pertains to the formation of phenylamino-N–H···N(pyrazolyl) hydrogen bonding within supramolecular chains with either helical (α-form; 21-screw symmetry) or zigzag (β-form; glide symmetry). As a consequence, the molecular packing is quite distinct ...
Molecular crystal structure prediction is increasingly being applied to study the solid form landsca...
Understanding the supramolecular environment of crystal structures is necessary to facilitate design...
R factor = 0.041; wR factor = 0.112; data-to-parameter ratio = 22.8. The pyrazolo[3,4-d]pyrimidine r...
Pyrazole-phenylmethanimines (Shiff bases), Py–N=CH–Ph, form molecular crystals whose supramolecular ...
In the title molecule, C19H16N4O, the planar pyrazolopyrimidine moiety is inclined to the attached p...
The title compound, C13H16N10O5S (systematic name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2...
The common feature of two conformational polymorphs of N,N′-bis(pyridin-3-ylmethyl)oxalamide is thei...
Ten new N-4-substituted 1H-pyrazolo[3,4-d]pyrimidine-4,6-diamines have been synthesized and the stru...
4-Antipyrine [4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one] and its derivatives exhibit a ra...
The supramolecular structures of eight aryl protected ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahyd...
Polymorphs are different crystalline modifications of the same chemical substance. When different co...
In the title compound, C14H19N3, the bond distances within the heterocyclic portion of the molecule ...
Two polymorphs of the molecular complex formed between 3-fluorobenzoic acid with 4-acetylpyridine ar...
Two derivatives of pyrazole have been synthesized with one of the systematic substitutions made on t...
The title compound, C4H6N4O center dot H2O, crystallized simultaneously as a triclinic and a monocli...
Molecular crystal structure prediction is increasingly being applied to study the solid form landsca...
Understanding the supramolecular environment of crystal structures is necessary to facilitate design...
R factor = 0.041; wR factor = 0.112; data-to-parameter ratio = 22.8. The pyrazolo[3,4-d]pyrimidine r...
Pyrazole-phenylmethanimines (Shiff bases), Py–N=CH–Ph, form molecular crystals whose supramolecular ...
In the title molecule, C19H16N4O, the planar pyrazolopyrimidine moiety is inclined to the attached p...
The title compound, C13H16N10O5S (systematic name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2...
The common feature of two conformational polymorphs of N,N′-bis(pyridin-3-ylmethyl)oxalamide is thei...
Ten new N-4-substituted 1H-pyrazolo[3,4-d]pyrimidine-4,6-diamines have been synthesized and the stru...
4-Antipyrine [4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one] and its derivatives exhibit a ra...
The supramolecular structures of eight aryl protected ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahyd...
Polymorphs are different crystalline modifications of the same chemical substance. When different co...
In the title compound, C14H19N3, the bond distances within the heterocyclic portion of the molecule ...
Two polymorphs of the molecular complex formed between 3-fluorobenzoic acid with 4-acetylpyridine ar...
Two derivatives of pyrazole have been synthesized with one of the systematic substitutions made on t...
The title compound, C4H6N4O center dot H2O, crystallized simultaneously as a triclinic and a monocli...
Molecular crystal structure prediction is increasingly being applied to study the solid form landsca...
Understanding the supramolecular environment of crystal structures is necessary to facilitate design...
R factor = 0.041; wR factor = 0.112; data-to-parameter ratio = 22.8. The pyrazolo[3,4-d]pyrimidine r...