Nouzha Bouhmaida

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The present study is devoted to a general use of the Gauss law. This is applied to the atomic surfaces derived from the topological analysis of the electron density. The method proposed here is entirely numerical, robust and does not necessitate any specific parametrization of the atomic surfaces. We focus on two fundamental properties: the atomic charges(More)
The electron density, its topological features, and the electrostatic potential of tetrakis-mu-(acetylsalicylate)dicopper(II), Cu[C(9)H(7)O(4)](2), have been derived from an accurate high-resolution diffraction experiment at 100 K. This complex exhibits a polymeric structure involving one acetyl oxygen atom as a bridge in the solid state. Only van der Waals(More)
The racemic title compound, a new terpenoid, C(20)H(29)N(3)O(2)S·0.5C(4)H(8)O(2), was synthesized from Cedrus Atlantica essential oil. The compound crystallizes with a disordered ethyl acetate solvent mol-ecule. The thia-diazole ring is almost planar, with a maximum deviation from the mean plane of 0.015 (2) Å for the C atom connected to the isobutyl group(More)
The aim of this study is to probe the crystal density (D(c)) description in terms of pertinent molecular characteristics and properties. In this purpose, the electrostatic potential was derived from available experimental electron density multipole parameters of molecular compounds with different D(c) magnitudes. The surface electrostatic potential has been(More)
We have synthesized and crystallized a cytosine-decavanadate compound, Na(3) [V(10)O(28)] (C(4)N(3)OH(5))(3)(C(4)N(3)OH(6))(3).10H(2)O, and its crystal structure has been determined from a single-crystal X-ray diffraction. A high resolution X-ray diffraction experiment at 210 K (in P1 space group phase) was carried out. The data were refined using a(More)
The experimental electron density of the bis(thiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)2](NO3)2,was studied. The Hansen-Coppens multipole model was used to extract the electron density from high-resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron density refinements regarding the charge(More)
PURPOSE In the route of developing novel liquid phase formulations based on the encapsulation of busulfan into liposomes in nontoxic solvents, drug crystallization inevitably occurs. In order to better understand the reactivity of busulfan, the characterization of its molecular properties was therefore considered as a key point. Also, preliminary attempts(More)
The title heterocyclic compound, C(20)H(27)N(3)O(2)S, was synthesized from 2-(4-methyl-cyclo-hex-3-en-yl)-6-methyl-hepta-2,5-dien-4-one, which was isolated from the essential oil Cedrus atlantica. The thia-diazole ring is essentially planar [maximum deviation 0.006 (2) Å] and it forms a dihedral angle of 18.08 (9)° with the benzene ring. The dihedral angle(More)
The electron density of monoclinic paracetamol was derived from high-resolution X-ray diffraction at 100 K. The Hansen-Coppens multipole model was used to refine the experimental electron density. The topologies of the electron density and the electrostatic potential were carefully analyzed. Numerical and analytical procedures were used to derive the(More)
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