Table 1. Crystallographic Parameters and Refinement Details for the (−)-Epicatechin Cocrystal.
| compound | EC-BTA (1:1) |
|---|---|
| empirical formula | C38H42N4O21 |
| temperature (K) | 293(2) |
| crystal system | triclinic |
| space group | P1 |
| a (Å) | 7.3043(5) |
| b (Å) | 11.8154(8) |
| c (Å) | 12.0064(6) |
| α (deg) | 67.444(6) |
| β (deg) | 87.953(5) |
| γ (deg) | 88.503(5) |
| V (Å3) | 956.23(11) |
| Z | 1 |
| calculated density (g cm3) | 1.547 |
| absorption coefficient (mm–1) | 1.100 |
| F(000) | 467.9 |
| 2θ range for data collection (deg) | 7.98–147.66 |
| index ranges | –9 ≤ h ≤ 8 |
| –14 ≤ k ≤ 11 | |
| –14 ≤ l ≤ 10 | |
| reflections collected | 6303/4382 (Rint = 0.0518) |
| data/restraints/parameter | 4387/3/596 |
| goodness of fit on F2 | 1.080 |
| final R indices R [I > 2σ(I)] | R1 = 0.0593 |
| wR2 = 0.1554 | |
| final R indices (all data) | R1 = 0.0670 |
| wR2 = 0.1779 | |
| largest diff. peak and hole/e Å–3 | 0.17/–0.27 |
| CCDC number | 2047274 |