Chlorhydrate d'acébutolol [(hydroxy-2 isopropylamino-3 propoxy)-2 butyrylamino-5 acétophénone chlorhydraté]

Abstract

The final R value is 0-029. The C1-anion is responsible for crystalline cohesion.

On the relaxation dynamics in active pharmaceutical ingredients: solid-state1H NMR, quasi-elastic neutron scattering and periodic DFT study of acebutolol hydrochloride

“…Both results stay in line with the PXRD and differential thermal analysis (DTA) data, reported by Awata et al 3 The experimental PXRD patterns are shown in Fig. 2a against the diffraction patterns simulated, both, from the structure reported by Carpy et al 4 and from the representative CASTEP/PBE/ 1050 eV data. One can note that both theoretical patterns are undistinguishable, staying in excellent agreement with the experimental spectrum, with only minor differences reected in the intensity relations at the lowest angles (note the range of 5-10 ).…”

“…The relaxation of each metastable phase is then accompanied by water release. 3 The crystallographic structure of form I has been previously reported by Carpy et al 4 and will be discussed in details further on. Since the crystal structure is dened by the presence of multiple prominent short contacts, including the H/Cl attractions, it was further explored by Hildebrand et al 5 using 35 Cl solid-state NMR spectroscopy.…”

“…The room-temperature crystal structure of the equilibrium Form I is visualized in Fig. 1b, according to the data reported by Carpy et al 4 The system was found to crystallize in the monoclinic C 2 /c space group, dened by the following cell parameters: (1) . There are eight molecules equivalent by symmetry in the conventional unit cell.…”

A novel metabolic pathway for benzothiadiazoles; X-ray molecular structure of 5-chloro-4-(4,5-dihydroimidazol-2-ylamino)-1,3-dimethyl-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide

“…bond to one of the sulphone oxygen atoms [W O(11) = 2.992 A].The chlorine atoms are also involved in a number of interactions, notably Cl(15) -. * Cl(15) = 3.858 and Cl(15) ---O(22) = 3.396 A. Short C1-Cl contacts ranging between 3.3 and 4.1 A have been observed in various crystal structures l 6 and can be regarded as an electrophile-nucleophile pairing interaction.…”

Structure of L-alprenolol D-tartrate monohydrate

“…Extensive X-ray studies on arylpropoxinolamine fl-blockers reveal a uniformity of the conformation of the propoxinolamine chain in the crystalline state (Ammon, Howe, Erhardt, Balsamo, Macchia, Macchia & Keefe, 1977;Barrans, Cotrait & Dangoumau, 1973;Carpy, Gadret, Hickel & Leger, 1979: Gadret, Goursolle, Leger & Colleter, 1975a,b, 1976aKido, Nakagawa, Fujiwara & Tomita, 1981;Kobelt & Paulus, 1974;Leger, Colleter & Carpy, 1982;Leger et al, 1977;Weber & Petcher, 1977). In general, these studies have been done on the ionic form because the arylpropoxinolamines are extensively protonated in the physiological environment (Sinistri & Villa, 1962); this implies that fl-blockers are probably protonated when bound and that they are recognized by an anionic or hydrogen-bonding site.…”