Table 2 Crystal data and parameters for structure refinement of 4
Crystal data | 4 |
|---|---|
CCDC | 1548735 |
Chemical formula | C24H26O5 |
M r | 394.45 |
Crystal system, space group | Orthorhombic, Pna21 |
Temperature (K) | 296 |
a, b, c (Å) | 8.529 (8), 25.65 (2), 9.430 (8) |
α, β, γ (°) | 90, 90, 90 |
V (Å3) | 2063 (3) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.09 |
Crystal size (mm) | 0.47 × 0.24 × 0.05 |
Data collection | |
Diffractometer | Bruker APEXII DUO CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2009) |
Tmin, Tmax | 0.8434, 0.9624 |
No. of measured, independent and observed \(\left[ {{\text{I}}\,{ > }\, 2\sigma \left( I \right)} \right]\) reflections | 17,650, 3611, 1468 |
Rint | 0.145 |
(sin θ/λ)max (Å−1) | 0.594 |
Refinement | |
\(R\left[ {F^{ 2} > { 2}\sigma \left( {F^{ 2} } \right)} \right]\), wR(F2), S | 0.071, 0.184, 1.00 |
No. of reflections | 3611 |
No. of parameters | 266 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.12, − 0.14 |