engleski

N-isopropyl 4-amino-benzoamidine hydrochloride ethanol solvate (1/1)

Abstract The title compound, C10H16N3 +Cl-. EtOH, crystallizes with ethanol molecule per molecule of compound. It is a very important intermediate in the convergent synthesis of amidino-substituted polycyclic heterocycles, a class of compounds which shows significant anti-cancer activity. The molecule of (I) is not-planar, the dihedral angle calculated between the planes defined by aniline atoms and amidino - C-NH-...C-...NH2 group atoms is 25.00 (7). The protonation of amidino molecular fragment is confirmed by the delocalized bond distances C7-N1 and C7-N2 being 1.319 (2) and 1.317 (2) °A, respectively. The cations and chloride ions are involved in a network of intermolecular hydrogen bonds resulting in the infinite chains formation in the b direction. Such chains form layers spreading along a direction in a AB fashion. The layer of N-isopropyl residues is characterized by the hydrophobic interactions, while the layer of chloride ions is dominated by the intermolecular hydrogen bonds of the N-H...Cl (N...Cl range is 3.275 (2) - 3.597 (2) °A), O-H...Cl (O...Cl distance is 3.228 (3) °A) and N-H...O (N...O distance is 2.966 (3) °A) types. Along with the weak C-H...Cl and C-H...O intermolecular hydrogen bonds they form 3D network.

crystal structure; N-isopropyl-4-amino-benzoamidine hydrichloride ethanol solvate

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