In the title compound C13H13Cl2N3OS the thia-zole and benzene bands are roughly parallel to one another in two layers [dihedral angle = 5. = 330.22 Monoclinic = 14.008 (4) ? = 18.133 (5) ? = 11.390 (3) ? β = 97.341 (3)° = 2869.4 (14) ?3 = 8 Mo = 113 K 0.22 × 0.18 × 0.16 mm Data collection Rigaku Saturn diffractometer Absorption correction: multi-scan (> 2σ(= 1.20 3371 reflections 191 parameters H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.65 e ??3 ?う裮in = ?0.83 e ??3 Data collection: (Rigaku 2007 ?); cell refinement: (Sheldrick 2008 ?); program(s) used to refine structure: (Sheldrick 2008 ?); molecular graphics: (Sheldrick 2008 ?); software used to prepare material for publication: = 330.22= 14.008 (4) ?θ = 1.8-27.9°= 18.133 (5) ?μ = 0.60 mm?1= 11.390 (3) ?= 113 Kβ = 97.341 (3)°Prism colorless= 2869.4 (14) ?30.22 × 0.18 × 0.16 mm= 8 View it in a separate window Data collection Rigaku Saturn PP121 diffractometer3371 independent reflectionsRadiation source: spinning anode3150 reflections with > 2σ(= ?18→18Absorption correction: multi-scan (= ?23→18= ?13→1411103 measured reflections Notice in another window Refinement Refinement on = 1/[σ2(= (= 1.20(Δ/σ)max < 0.0013371 reflectionsΔρmax = 0.65 e ??3191 variablesΔρmin = ?0.83 e ??30 restraintsExtinction correction: (Sheldrick 2008 Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4Primary atom site location: structure-invariant immediate methodsExtinction coefficient: 0.086 (3) Notice in another window Particular details Geometry. All esds (except the esd in the dihedral position between two l.s. planes) are estimated using the entire covariance matrix. The cell esds are considered individually in the estimation of esds in distances torsion and angles angles; correlations between esds in cell variables are only utilized if they are described by PP121 crystal symmetry. An approximate (isotropic) treatment of cell esds can be used for estimating esds involving l.s. planes.Refinement. Refinement of are based on are based on set to zero BABL for unfavorable F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. PP121 and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice PP121 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*/UeqCl10.59889 (3)0.30694 (2)0.64087 (4)0.03507 (18)Cl20.60026 (3)0.00844 (2)0.65202 (3)0.03000 (17)S10.60179 (3)0.37651 (2)0.15270 (3)0.02879 (17)O10.59946 (9)0.22476 (8)0.16770 (10)0.0371 (3)N20.65223 (10)0.28348 (8)0.33975 (11)0.0262 (3)N10.66017 (10)0.41118 (7)0.37000 (11)0.0260 (3)N30.66669 (9)0.15932 (7)0.46748 (11)0.0244 (3)C10.64101 (10)0.35505 (9)0.29875 (12)0.0242 (3)C20.64316 (12)0.47666 (9)0.30816 (14)0.0284 (3)C30.61282 (13)0.46827 (10)0.19104 (15)0.0325 (4)H3A0.59940.50800.13700.039*C40.65614 (15)0.54732 (10)0.37486 (15)0.0368 (4)H4A0.67020.58690.32110.055*H4B0.70970.54250.43870.055*H4C0.59710.55900.40870.055*C50.63006 (11)0.22221 (9)0.27318 (13)0.0282 (4)C60.64796 (12)0.15012 (9)0.33971 (13)0.0290 (4)H6A0.59110.11780.32070.035*H6B0.70370.12500.31190.035*C70.57765 (11)0.15610 (8)0.52297 (13)0.0239 (3)H7A0.54210.11030.49860.029*H7B0.53600.19860.49640.029*C80.60135 (10)0.15779 (8)0.65549 (12)0.0216 (3)C90.61402 (11)0.22376 (8)0.71857 (13)0.0251 (3)C100.63758 (11)0.22652 (10)0.84107 (14)0.0299 (4)H100.64540.27260.88090.036*C110.64947 (12)0.16110 (10)0.90375 (14)0.0299 (4)H110.66550.16220.98730.036*C120.63813 (11)0.09389 (9)0.84525 (14)0.0275 (3)H120.64620.04880.88800.033*C130.61481 (10)0.09381 (8)0.72306 (13)0.0232 (3)H20.6752 (16)0.2782 (14)0.411 (2)0.049 (6)*H30.7065 (14)0.1245 (11)0.5004 (18)0.030 (5)* View it in a separate window Atomic displacement parameters (?2) U11U22U33U12U13U23Cl10.0473 (3)0.0242 (2)0.0324 (3)?0.00894 (14)?0.0001 (2)0.00170 (13)Cl20.0396 PP121 (3)0.0237 (3)0.0275 (3)?0.00282 (13)0.00714 (17)0.00110 (12)S10.0322 (3)0.0420 (3)0.0119 (2)?0.00337 (14)0.00174 (16)0.00325 (13)O10.0493 (8)0.0486 (8)0.0121 (5)?0.0193.