Mirabegron, (C21H24N4O2S), is a β3-adrenoceptor agonist approved in Japan, the USA, Canada and Europe, for the treatment of overactive bladder symptoms. There are no entries for this important active pharmaceutical ingredient in the Cambridge Structural Database or the Powder Diffraction File-4/Organics database. In this contribution, the powder diffraction pattern of Mirabegron, an unreported phase, are presented with a study by spectroscopy methods (Fourier-transform infrared spectroscopy [FT-IR] and RAMAN) and thermal analysis (thermogravimetric analysis [TGA]-differential scanning calorimetry [DSC]).

The α-aminonitrile, 2-morpholino-2-(3,4,5-trimethoxyphenyl)acetonitrile (C15H20N2O4), was prepared through a silica sulfuric acid-catalyzed Strecker reaction between 3,4,5-trimethoxybenzaldehyde, morpholine, and two different cyanide sources. Molecular characterization was performed by Fourier transform infrared spectroscopy, gas chromatography–mass spectrometry, (1H, 13C – mono and bidimensional) nuclear magnetic resonance; crystallographic characterization was completed by X-ray powder diffraction of polycrystalline samples. The title compounds crystallized in a monoclinic system and unit-cell parameters are reported [a = 13.904(2), b = 5.1696(6), c = 21.628(3) Å, β = 104.31(1)°, unit-cell volume V = 1506.3(3) Å3, Z = 4]. All measured lines were indexed with the P21/a (No. 14) space group.

The title compound, the 4-phenyl-6-(trifluoromethyl)-3,4-dihydroquinolin-2(1H)-one (4) with chemical formula: (C16H12F3NO), was synthesized from N-[4-(trifluoromethyl)phenyl]cinnamamide (3), chemical formula: (C16H12F3NO), through an intramolecular cyclization mediated by triflic acid. Preliminary molecular characterization of both compounds was performed by Fourier transform infrared spectroscopy, gas chromatography mass spectrometry, and nuclear magnetic resonance spectroscopy (1H, 13C); crystallographic characterization was completed by X-ray diffraction of polycrystalline samples. The title compound 4 crystallized in a monoclinic system and unit-cell parameters are reported [a = 16.002 (3), b = 5.170 (1), c = 17.733 (3) Å, β = 111.11 (2)°, unit-cell volume V = 1368.5 (3) Å3, Z = 4] P21/c (No. 14) space group; the title compound 3 crystallized in a monoclinic system and unit-cell parameters are reported [a = 12.902 (2), b = 5.144 (1), c = 20.513 (5) Å, β = 91.67 (2)°, unit-cell volume V = 1360.7 (4) Å3, Z = 4] P21/c (No. 14) space group.

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