Table 4.
Crystallographic and experimental dataa for compound 9.
| Crystal data | |
| Empirical formula | C16H20O5 |
| Formula weight | 292.32 |
| Crystal size | 0.98 x 0.21 x 0.12 mm |
| Crystal description | Needle |
| Crystal colour | Colourless |
| Crystal system | Monoclinic |
| Space group | P21 |
| Unit cell dimensions | a = 10.5035(14) Å |
|
b = 5.7075(8) Å, β = 96.268(3)° |
|
| c = 12.3449(16) Å | |
| Volume | 735.64(17) Å3 |
| Z | 2 |
| Calculated density | 1.320 Mg/m3 |
| Absorption coefficient | 0.098 mm−1 |
| F(000) | 312 |
| Data collection | |
| Measurement device type | Siemens SMART CCD |
| Measurement method | ω-scans |
| Temperature | 153(2) K |
| Wavelength | 0.71073 Å |
| Monochromator | Graphite |
| Theta range for data collection | 2.42 to 29.20° |
| Index ranges | −14 ≤ h ≤ 14, −7 ≤ k ≤ 7, −16 ≤ l ≤ 16 |
| Reflections collected/unique | 10030/2175 [R(int) = 0.0516] |
| Completeness to θ = 29.20° | 99.4% |
| Absorption correction | Multi-scan |
| Max. and min. transmission | 0.9884 and 0.9104 |
| Refinement | |
| Refinement method | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 2175/1/193 |
| Goodness-of-fit on F2 | 1.002 |
| Final R indices [I>2σ(I)] | R1 = 0.0329, wR2 = 0.0802 |
| R indices (all data) | R1 = 0.0411, wR2 = 0.0842 |
| Largest diff. peak and hole | 0.188 and −0.195 e·Å−3 |
aStandard deviations in parentheses.