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Charge density of a putative intermediary product in the total synthesis of the cephalotaxine

Abstract : A high resolution diffraction measurement have been performed on a putative precursor of cephalotaxine; using a Brücker CCD detector. The compound crystallizes in P21/n space group (V = 1174.49(2) Å-3). 161121 reflections were collected leading to 10690 independent reflections up to 1,11 Å-1 (Rint = 0,0215). Multipole refinement (Hansen and Coppens model [1]) converges with reliability factors (R(F) = 0,0283 and GOF = 1,32). Electron deformation maps show up a strong delocalization over the four cycles. The calculation of the atomic net charges deduced from a k refinement are in agreement with the reactivity (or the non-reactivity) of the compound. The topological properties at the bond critical points (3,-1) are reported and are also in a quite good agreement with the chemistry. Finally the electrostatic potential has been calculated [2] and two different representations are used in order to characterize the compound: 3D isopotential surfaces, and 3D isodensity molecular surface colored by the electrostatic potential (figure). [1] Hansen N. Coppens P.,
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Submitted on : Wednesday, September 30, 2020 - 12:38:03 PM
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Goran Bogdanović, Anne Spasojevic - de Biré, Nour-Eddine Ghermani, M. Pizzonero, Françoise Dumas, et al.. Charge density of a putative intermediary product in the total synthesis of the cephalotaxine. XXI European Crystallographic Meeting, Aug 2003, Durban, South Africa. pp.24 - 29. ⟨hal-02304547⟩

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