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N-Benzoyl-N'-(1,10-phenanthrolin-5-yl)thio-urea dichloro-methane hemisolvate monohydrate.

ABSTRACT: The title compound, C(20)H(14)N(4)OS·0.5CH(2)Cl(2)·H(2)O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, mol-ecules are linked by inter-molecular O-H?O, O-H?N, N-H?O and C-H?O hydrogen bonds, forming chains along [011]. Weak C-H?? and slipped ?-? stacking inter-actions [centroid-centroid distances = 3.715?(3), 3.684?(3) and 3.574?(2)?Å] are also observed. In addition to an ordered water mol-ecule of solvation, there is a disordered dichloro-methane solvent mol-ecule which was difficult to model correctly. The contributions to the electron density for this mol-ecule was removed using the SQUEEZE procedure in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

SUBMITTER: Mat Rashid FL 

PROVIDER: S-EPMC3120558 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

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N-Benzoyl-N'-(1,10-phenanthrolin-5-yl)thio-urea dichloro-methane hemisolvate monohydrate.

Mat Rashid Fatisha Liyana FL   Heng Lee Yook LY   Daran Jean-Claude JC   Kassim Mohammad B MB  

Acta crystallographica. Section E, Structure reports online 20110514 Pt 6

The title compound, C(20)H(14)N(4)OS·0.5CH(2)Cl(2)·H(2)O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, mol-ecules are linked by inter-molecular O-H⋯O, O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [011]. Weak C-H⋯π and slipped π-π stacking inter-actions [centroid-centroid distances = 3.715 (3), 3.684 (3) and 3.574 (2) Å] are also observed. In addition to an ordered water mol  ...[more]

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