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The electron density (ED) of a substituted 4-(indol-3-yl)-quinazoline, a newly developed anti-cancer drug, was determined from a high resolution X-ray data set measured at 100 K using synchrotron radiation. Because the structure contains a chlorine atom, which has a diffuse outer electron shell and is therefore beyond standard modeling, the influence of the model on the bond topological and atomic properties was studied following Bader's approach of ‘Atoms In Molecules’ (AIM). The expansion/contraction parameters  κ  and  κ ′ of the four atoms being constitutive for the Cl—C-bond and the F—C-bond were obtained by calculation of theoretical structure factors of a model compound and assigned in subsequent multipole refinements. The  κ  and  κ ′-values for all other non H-atoms atoms were taken from the literature. The effect of two different sets of  κ  and  κ ′ (1.20/1.20 and 1.13/1.29) for the hydrogen atoms was evaluated for the topological properties at bonds to hydrogen atoms (including hydrogen bonds) and to the atomic properties of the hydrogen atoms. Furthermore the effect of particular  n   l  -sets for the chlorine atom to bond topological descriptors of the Cl—C-bond was investigated for the theoretical structure factors and compared with experiment. All results were compared with corresponding theoretical findings from a single point calculation at experimental geometry.

Electron density of a new EGFR Tyrokinase-inhibitor at 100 K, consideration of different models