Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 2 (February 2013)


organic compounds



hb7013 scheme

Acta Cryst. (2013). E69, o290-o291    [ doi:10.1107/S1600536813000378 ]

rac-N-Benzylisatincreatinine (unknown solvate)

N. R. Penthala and P. A. Crooks

Abstract: The title compound, C19H18N4O3 [systematic name: (RS)-1-benzyl-3-hydroxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)-2,3-dihydro-1H-indol-2-one], was prepared as a racemate (RR and SS) by the aldol condensation of N-benzylisatin with creatinine in the presence of sodium acetate in acetic acid. The r.m.s. deviation of the isatin ring system is 0.033 Å. The benzyl group is disordered over two orientations, with refined occupancies of 0.847 (7) and 0.153 (7). The dihedral angles between the isatin ring system and the benzene ring (major disorder component) and the imidazole ring are 82.82 (7) and 51.31 (3)°, respectively, In the crystal, molecules are linked into (001) sheets by N-H...O and O-H...N hydrogen bonds, which incorporate R22(9) ring motifs. The crystal was grown from mixed solvents (ethanol, methanol and possibly also ethyl acetate). These solvents are disordered in the crystal and the resulting electron density was found to be uninterpretable. The solvent contribution to the scattering was removed with the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148-155]. The formula mass and density do not take account of the solvent.


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