Table 1.
Crystal data for Emodin.
| Chemical formula | C15H12O6 | |
| Formula weight | 288.25 g/mol | |
| Temperature | 125(2) K | |
| Wavelength | 0.71073 Å | |
| Crystal size | 0.02 x 0.05 x 0.30 mm | |
| Crystal habit | clear orange-yellow needle | |
| Crystal system | monoclinic | |
| Space group | P 21/c | |
| Unit cell dimensions | a = 9.612(2) Å | α = 90° |
| b = 15.157(3) Å | β = 113.051(2)° | |
| c = 9.232(2) Å | γ = 90° | |
| Volume | 1237.6(5) Å3 | |
| Z | 4 | |
| Density (calculated) | 1.547 g/cm3 | |
| Absorption coefficient | 0.121 mm−1 | |
| F(000) | 600 | |
| Theta range for data collection | 2.30 to 28.28° | |
| Index ranges | −12<=h<=12, −20<=k<=20, −12<=l<=12 | |
| Reflections collected | 26402 | |
| Independent reflections | 3069 [R(int) = 0.1218] | |
| Coverage of independent reflections | 99.9% | |
| Absorption correction | Multi-Scan | |
| Max. and min. transmission | 0.9980 and 0.9650 | |
| Structure solution technique | direct methods | |
| Structure solution program | SHELXT 2014/5 [16] | |
| Refinement method | Full-matrix least-squares on F2 | |
| Refinement program | SHELXL-2016/6 [16] | |
| Function minimized | Σ w(Fo2 − Fc2)2 | |
| Data / restraints / parameters | 3069 / 0 / 238 | |
| Goodness-of-fit on F2 | 1.709 | |
| Δ/σmax | 0.012 | |
| Final R indices | 1643 data; I>2σ(I) | R1 = 0.0591, wR2 = 0.0548 |
| all data | R1 = 0.1390, wR2 = 0.0599 | |
| Weighting scheme | w=1/[σ2(Fo2)] where P=(Fo2+2Fc2)/3 | |
| Largest diff. peak and hole | 0.404 and -0.327 eÅ−3 | |
| R.M.S. deviation from mean | 0.070 eÅ−3 | |