Table 1.
Crystal data and structure refinement details for (2S)-7-hydroxy-5-methoxy-6,8-dimethyl flavanone and (S)-6,8-dihydroxy-5,7-dimethyl flavanone.
| Parameters | Crystal Data | |
|---|---|---|
| Compound 1 | Compound 2 | |
| Formula | C18H18O4 | C17H16O4 |
| Formula Weight | 298.32 | 284.30 |
| Crystal System | Monoclinic | Monoclinic |
| Space group | P21/c (No. 14) | P21/c (No. 14) |
| Alpha (°) | 90 | 90 |
| Beta (°) | 105.966 (3) | 100.1616 (17) |
| Gamma (°) | 90 | 90 |
| Unit cell dimensions a (A°) | 12.7683 (14) | 4.8133 (1) |
| b (A°) | 17.2730 (15) | 24.5685 (6) |
| c (A°) | 7.2728 (7) | 12.7303 (4) |
| V (A°3) | 1542.1 (3) | 1481.82 (7) |
| Z | 4 | 4 |
| Density (calcd) (gm/cm3) | 1.285 | 1.274 |
| Mu(CuKa) [/mm] | 0.090 | 0.744 |
| F(000) | 632 | 600 |
| Crystal Size (mm) | 0.479 × 0.167 × 0.122 | 0.03 × 0.09 × 0.32 |
| Temperature (K) | 294 | 294 |
| Radiation (A°) | MoKa | CuKa 1.54178 |
| θ Min, max (°) | 1.659, 27.499 | 4.0, 70.2 |
| Dataset | −16:16; −22:22; −8: 9 | −5:5; −28:29; −15:14 |
| Tot., Uniq. Data | 15,650, 3514 | 26,315, 2751 |
| R (int) | 0.0416 | 0.037 |
| Observed data [I > 2.0 sigma(I)] | 2558 | 2104 |
| Nref, Npar | 3514, 240 | 2751, 240 |
| R, wR2, S | 0.0775, 0.2521, 0.975 | 0.056, 0.1714, 1.10 |
S = Goodness of fit, in general value of S should be close to 1. wR2 = Weighted Residual Factor is the most closely related to the refinement against squared structure factors. The weighting factor w is individually derived from the standard uncertainties of the measured reflections and expresses the confidence we have in every single reflection. This factor should be minimum during refinement. R = Un-weighted residual factor. This factor should also be minimum during refinement. Nref = Number of independent reflections. Npar = the number of refined parameters. R (int) = merging residual value, reflects the summations involve all the input reflections for which more than one symmetry equivalent are averaged.