Limits...
rac-N-Benzyl-isatincreatinine (unknown solvate).

Penthala NR, Crooks PA - Acta Crystallogr Sect E Struct Rep Online (2013)

Bottom Line: Acta Cryst.D65, 148-155].The formula mass and density do not take account of the solvent.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Pharmaceutical Sciences, College of Pharmacy, University of Arkansas for Medical Sciences, Little Rock, AR 72205, USA.

ABSTRACT
The title compound, C(19)H(18)N(4)O(3) [systematic name: (RS)-1-benzyl-3-hy-droxy-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-benzyl-isatin 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, mol-ecules are linked into (001) sheets by N-H⋯O and O-H⋯N hydrogen bonds, which incorporate R(2) (2)(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 uninter-pretable. 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.

No MeSH data available.


Related in: MedlinePlus

A view of (I). Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC3569814&req=5

Fap1: A view of (I). Displacement ellipsoids are drawn at the 50% probability level.


rac-N-Benzyl-isatincreatinine (unknown solvate).

Penthala NR, Crooks PA - Acta Crystallogr Sect E Struct Rep Online (2013)

A view of (I). Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3569814&req=5

Fap1: A view of (I). Displacement ellipsoids are drawn at the 50% probability level.
Bottom Line: Acta Cryst.D65, 148-155].The formula mass and density do not take account of the solvent.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Pharmaceutical Sciences, College of Pharmacy, University of Arkansas for Medical Sciences, Little Rock, AR 72205, USA.

ABSTRACT
The title compound, C(19)H(18)N(4)O(3) [systematic name: (RS)-1-benzyl-3-hy-droxy-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-benzyl-isatin 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, mol-ecules are linked into (001) sheets by N-H⋯O and O-H⋯N hydrogen bonds, which incorporate R(2) (2)(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 uninter-pretable. 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.

No MeSH data available.


Related in: MedlinePlus