1-(4-Bromophenyl)-3-butanoylthiourea

Sohail Saeed,Muhammad Shoaib,Jerry P Jasinski,Naghmana Rashid,Ray J Butcher

doi:10.1107/s1600536810050373

Abstract

In the title compound, C11H13BrN2OS, there are two independent molecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the benzene ring and the carbamothioyl group is 63.66 (molecule A) and 80.3 (0)° (molecule B). The butanamide group in molecule A is disordered [0.532 (6) and 0.468 (6) occupancy]. The carbamothioyl group is twisted by 63.6 (6) (molecule A) and 80.3 (0)° (molecule B) from the respective benzene ring. A strong intramolecular N—H⋯O hydrogen bond occurs in each molecule. The crystal packing is stabilized by weak intermolecular N—H⋯O and N—H⋯S hydrogen-bond interactions, the latter forming an infinite co-operative hydrogen-bonded two-dimensional network along [110].

Highlights

In the title compound, C11H13BrN2OS, there are two independent molecules (A and B) in the asymmetric unit
The crystal packing is stabilized by weak intermolecular N—H O and N—H S hydrogen-bond interactions, the latter forming an infinite co-operative hydrogen-bonded two-dimensional network along [110]
The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry

Summary

Structure Reports

1-(4-Bromophenyl)-3-butanoylthiourea a a Sohail Saeed, * Naghmana Rashid, Jerry P. Key indicators: single-crystal X-ray study; T = 123 K; mean (C–C) = 0.005 Å; disorder in main residue; R factor = 0.043; wR factor = 0.095; data-to-parameter ratio = 17.5. C11H13BrN2OS, there are two independent molecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the benzene ring and the carbamothioyl group is 63.66 (molecule A) and. The butanamide group in molecule A is disordered [0.532 (6) and 0.468 (6) occupancy]. The carbamothioyl group is twisted by 63.6 (6) (molecule A) and. 80.3 (0) (molecule B) from the respective benzene ring. A strong intramolecular N—H O hydrogen bond occurs in each molecule. The crystal packing is stabilized by weak intermolecular N—H O and N—H S hydrogen-bond interactions, the latter forming an infinite co-operative hydrogen-bonded two-dimensional network along [110]

Gemini diffractometer

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