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rac-5-Bromo-N-benzyl-isatincreatinine ethanol monosolvate.

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

Bottom Line: IN THE TITLE COMPOUND [SYSTEMATIC NAME: rac-1-benzyl-5-bromo-3-hy-droxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)-2,3-dihydro-1H-indol-2-one ethanol monosolvate], C(19)H(17)BrN(4)O(3)·C(2)H(5)OH, which crystallized as a racemate (RR and SS), the isatin ring is almost planar, with an r.m.s. deviations from the mean plane of 0.0276 (14) Å.The phenyl ring of the benzyl group makes a dihedral angle with the mean plane of the isatin ring of 87.40 (5)° and the dihedral angle between the imidazole and isatin rings is 58.56 (7)°.In addition, there are π-π inter-actions between inversion-related benzyl groups, with an inter-planar spacing of 3.444 (3) Å.

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
IN THE TITLE COMPOUND [SYSTEMATIC NAME: rac-1-benzyl-5-bromo-3-hy-droxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)-2,3-dihydro-1H-indol-2-one ethanol monosolvate], C(19)H(17)BrN(4)O(3)·C(2)H(5)OH, which crystallized as a racemate (RR and SS), the isatin ring is almost planar, with an r.m.s. deviations from the mean plane of 0.0276 (14) Å. The phenyl ring of the benzyl group makes a dihedral angle with the mean plane of the isatin ring of 87.40 (5)° and the dihedral angle between the imidazole and isatin rings is 58.56 (7)°. In the crystal, mol-ecules are linked into two-dimensional pleated-sheet networks in the ac plane formed by O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds; within these sheets there are R(4) (4)(10) rings that involve three mol-ecules of the title compound and a single ethanol solvent mol-ecule. In addition, there are π-π inter-actions between inversion-related benzyl groups, with an inter-planar spacing of 3.444 (3) Å.

No MeSH data available.


A view of displacement ellipsoids drawn at the 50% probability level.
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Fap1: A view of displacement ellipsoids drawn at the 50% probability level.


rac-5-Bromo-N-benzyl-isatincreatinine ethanol monosolvate.

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

A view of displacement ellipsoids drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3569813&req=5

Fap1: A view of displacement ellipsoids drawn at the 50% probability level.
Bottom Line: IN THE TITLE COMPOUND [SYSTEMATIC NAME: rac-1-benzyl-5-bromo-3-hy-droxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)-2,3-dihydro-1H-indol-2-one ethanol monosolvate], C(19)H(17)BrN(4)O(3)·C(2)H(5)OH, which crystallized as a racemate (RR and SS), the isatin ring is almost planar, with an r.m.s. deviations from the mean plane of 0.0276 (14) Å.The phenyl ring of the benzyl group makes a dihedral angle with the mean plane of the isatin ring of 87.40 (5)° and the dihedral angle between the imidazole and isatin rings is 58.56 (7)°.In addition, there are π-π inter-actions between inversion-related benzyl groups, with an inter-planar spacing of 3.444 (3) Å.

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
IN THE TITLE COMPOUND [SYSTEMATIC NAME: rac-1-benzyl-5-bromo-3-hy-droxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)-2,3-dihydro-1H-indol-2-one ethanol monosolvate], C(19)H(17)BrN(4)O(3)·C(2)H(5)OH, which crystallized as a racemate (RR and SS), the isatin ring is almost planar, with an r.m.s. deviations from the mean plane of 0.0276 (14) Å. The phenyl ring of the benzyl group makes a dihedral angle with the mean plane of the isatin ring of 87.40 (5)° and the dihedral angle between the imidazole and isatin rings is 58.56 (7)°. In the crystal, mol-ecules are linked into two-dimensional pleated-sheet networks in the ac plane formed by O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds; within these sheets there are R(4) (4)(10) rings that involve three mol-ecules of the title compound and a single ethanol solvent mol-ecule. In addition, there are π-π inter-actions between inversion-related benzyl groups, with an inter-planar spacing of 3.444 (3) Å.

No MeSH data available.