TABLE II. Crystal data and refinement results for lapachol thiosemicarbazone.
| Empirical formula | C 16 H 17 N 3 O 2 S |
| Formula weight | 315.39 |
| Crystal system | Triclinic |
| Space group | P-1 |
| Wavelength, Å | 0.71073 |
| Unit cell dimensions | |
| a, Å | 6.9260(6) |
| b, Å | 10.2676(18) |
| c, Å | 11.0379(8) |
| α, 0 | 84.659(10) |
| β, 0 | 73.210(7) |
| γ, 0 | 85.264(12) |
| Volume, Å 3 | 746.94(16) |
| Z, density calc, mg/m 3 | 2, 1.402 |
| Absorption coefficient, mm -1 | 0.228 |
| F(000) | 332 |
| Cristal size, mm | 0.31 x 0.28 x 0.20 |
| θ range for data coll., o | 2.88-26.37 |
| Index range, θ | -8<=h<=8 |
| -12<=k<=12 | |
| -13<=l<=13 | |
| Completeness | θ = 26.37º |
| 99.9% | |
| Goodness-of-fit on F 2 | 0.960 |
| Reflec. collect./unique | 8729/3049 |
| Data/restraints/parameters | 8729/0/202 |
| Observed reflections, I>2σ(I) | 5780 |
| Final R indices [I>2σ(I)] | R 1 = 0.0466, |
| wR 2 = 0.1127 | |
| R indices (all data) | R 1 = 0.0800, |
| wR 2 = 0.1289 | |
| Larg. peak and hole, e Å –3 | 0.265/-0.255 |