Structure Determination of Molecular Materials from Powder Diffraction Data

Harris, Kenneth D. M.

doi:10.1002/chin.200314250

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“…This technique can be applied to identify polymorphic phases, to characterize possible intermolecular and intramolecular interactions beyond providing information about conformational freedom, flatness and also it can be used to distinguish the correct orientation of the structural groups of the molecule. The physicochemical properties and the pharmacokinetics characteristics can be understood from this information (Harris, 2002).…”

Section: Introductionmentioning

confidence: 99%

Structure Re-determination of LASSBio-294 – a cardioactive compound of the N-acylhydrazone class – using X-ray powder diffraction data

et al. 2013

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Many N-acylhydrazone derivatives synthetized in LASSBio® cannot be prepared as single crystals of sufficient size and/or quality for structure determination to be carried out using single crystal X-ray diffraction techniques. This article highlights the opportunity for determining crystal structures of this class of compounds directly from powder diffraction data. For this task, the crystal structure of LASSBio-294 was re-determined by means of conventional X-ray powder diffraction data and so, compared with the crystal structure already determined for single crystal data. LASSBio-294 is a cardioactive compound of the N-acylhydrazone class, which can become part of the therapeutic interventions designed to decrease exertional fatigue, and, consequently, improve the quality of life of patients suffering from chronic heart failure. Its final crystal structure was refined by means of the Rietveld method (Rietveld, 1967; 1969). This drug crystallizes in a monoclinic (P21/c) space group, with unit cell parameters a = 11.3413(3) Å, b = 12.3573(4) Å, c = 9.0158(3) Å, β = 89.821(2)°, V = 1263.55(7) Å3, Z = 4, Ź = 1 and ρcalc = 1.4419(1) g cm−3. The goodness-of-fit indicator and R-factors were, respectively: χ2 = 1.203, RBragg = 0.696%, Rwp = 5.59%, Rexp = 4.65% and Rp = 4.18%. The molecules in LASSBio-294 are H-bonded along the c-axis involving the atoms N(3)–H(8)···O(4).

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Section: Introductionmentioning

confidence: 99%