Research Article
Isolation, Crystal Structure, and In Silico Aromatase Inhibition Activity of Ergosta-5, 22-dien-3β-ol from the Fungus Gyromitra esculenta
Table 7
Crystal data and details of the data collection and structure refinement for hydrate brassicasterol.
| | Parameters | Hydrate brassicasterol |
| | Empirical formula | C28H46O H2O | | Formula weight (g/mol) | 416.66 | | Temperature (K) | 100 (1) | | Crystal system | Monoclinic | | Space group | P21 | | a (Å) | 9.8621 (2) | | b (Å) | 7.5289 (2) | | c (Å) | 34.4423 (5) | | β (°) | 93.926 (1) | | Volume (Å3) | 2551.37 (9) | | Z | 4 | | ρcalc (g/cm3) | 1.085 | | μ (mm−1) | 0.495 | | F (000) | 928.0 | | Crystal size (mm3) | 0.351 × 0.129 × 0.072 | | Radiation | CuKα (λ = 1.54184) | | 2Θ range for data collection (°) | 7.718 to 150.484 | | Tmin, Tmax | 0.760, 1.000 | | Index ranges | −12 ≤ h ≤ 12, −8 ≤ k ≤ 9, −40 ≤ l ≤ 43 | | Reflections collected | 47210 | | Independent reflections | 9920 [Rint = 0.0542, Rsigma = 0.0442] | | Data/restraints/parameters | 9920/1/561 | | Goodness-of-fit on F2 | 1.037 | | Final R indexes [I ≥ 2σ (I)] | R1 = 0.0738, wR2 = 0.1944 | | Final R indexes [all data] | R1 = 0.0773, wR2 = 0.1994 | | Largest diff. peak/hole (e·Å−3) | 0.54/−0.34 | | Flack parameter | 0.0 (2) |
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