The title compound C12H10BrN3O2S exists in an configuration with respect to the C=N bond. collection see: Cosier & Glazer (1986 ?). Experimental Crystal data C12H10BrN3O2S = 340.20 Triclinic = 6.3796 (6) ? = 8.1260 (7) ? = 13.3756 (12) ? α = 106.697 (2)° β = 95.095 (2)° γ = 98.925 (2)° = 649.57 (10) ?3 = 2 Mo = 100 K 0.73 × 0.20 × 0.15 mm Data collection Bruker APEXII DUO CCD diffractometer Absorption correction: multi-scan (> 2σ(= 1.17 5036 reflections 185 parameters H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.73 e ??3 Δρmin = ?0.56 e ??3 Data collection: (Bruker 2009 ?); cell refinement: (Bruker 2009 ?); data reduction: (Sheldrick 2008 ?); program(s) used to refine structure: and (Spek 2009 ?). ? Table 1 Hydrogen-bond geometry (? °) Supplementary Material Crystal structure: contains datablocks global I. DOI: 10.1107/S1600536810019240/hb5461sup1.cif Click here to view.(18K cif) Structure factors: contains datablocks I. DOI: 10.1107/S1600536810019240/hb5461Isup2.hkl Click here to view.(247K hkl) Additional supplementary materials: crystallographic information; 3D view; checkCIF report Acknowledgments The authors thank the Malaysian Government and Universiti Sains Malaysia (USM) BMS-536924 for a Short-term Grant (No. 304/PKIMIA/639004) to conduct this research. AA thanks the Pakistan Government and PCSIR for financial scholarship support. HKF and JHG thank USM for the Research University Golden Goose grant (No. 1001/PFIZIK/811012). JHG also thanks USM for the award of a USM fellowship. supplementary crystallographic information Comment BMS-536924 Thiosemicarbazide compounds exhibit various biological activities such as anti-bacterial anti-fungal and especially anti-tuberculosis (Shukla and axis. Intermolecular short Br···O interactions [Br1···O2iii = 3.0732 (13) ?; (iii) x+1 y-1 z] interconnect these chains BMS-536924 into two-dimensional planes parallel to the plane (Fig. 3). The crystal structure is further stabilized Bglap by weak = 2= 340.20= 6.3796 (6) ?Cell parameters from 9969 reflections= 8.1260 (7) ?θ = 2.7-35.1°= 13.3756 (12) ?μ = 3.33 mm?1α = 106.697 (2)°= 100 Kβ = 95.095 (2)°Needle yellowγ = 98.925 (2)°0.73 × 0.20 × 0.15 mm= 649.57 (10) ?3 View it in a separate window Data collection Bruker APEXII DUO CCD diffractometer5036 independent reflectionsRadiation source: fine-focus sealed tube4733 reflections with > 2σ(= ?9→9= ?12→1219355 measured reflections= ?20→20 View it in a separate window Refinement Refinement on = 1.17= 1/[σ2(= (Fo2 + BMS-536924 2Fc2)/35036 reflections(Δ/σ)max = 0.001185 parametersΔρmax = 0.73 e ??30 restraintsΔρmin = ?0.56 e ??3 View it in a separate window Special details Experimental. The crystal was placed in the cold stream of BMS-536924 an Oxford Cryosystems Cobra open-flow nitrogen cryostat (Cosier & Glazer 1986 operating at 100.0?(1)K.Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2 conventional R-factors R are based on F with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F and R- factors based on ALL data will be even larger. View it in a separate window Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2) xyzUiso*/UeqBr10.831903 (19)?0.130575 (15)0.134917 (9)0.01986 (5)S1?0.52737 (6)0.26734 (4)0.52668 (3)0.02208 (7)O10.39540 (15)0.46915 (12)0.12143 (7)0.01830 (16)O20.14155 (19)0.62282 (15)0.15561 (9)0.0270 (2)N1?0.08889 (17)0.33908 (13)0.34997 (8)0.01559 (17)N2?0.24110 (18)0.37175 (14)0.41584 (8)0.01611 (17)N3?0.2610 (2)0.08895 (15)0.41915 (9)0.0204 (2)C10.2259 (2)0.50976 (16)0.17462 (10)0.0177 (2)C20.48940 (19)0.32942.