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15 CCDC 232578 (8),
232579 (11), and 735916 (17)
contain the supplementary crystallographic data for this paper. These
data can be obtained free of charge from The Cambridge Crystallographic
Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
X-ray
crystallographic data for 8: CCDC 232578,
empirical formula C12H16O5, formula
weight 240.25, T = 293(2)
K, λ = 0.70930 Å, crystal
system monoclinic, space group P21/n, unit cell dimensions a = 7.4888(5) Å, α = 90.000˚, b = 15.2345(11) Å, β = 98.888(5)˚, c = 10.0221(5) Å, γ = 90.000˚, V = 1129.67(12) ų, Z = 4, D
calcd = 1.413
Mg/m³, absorption coefficient 0.110
mm-¹, F(000) = 512,
crystal size 0.35 × 0.30 × 0.20 mm, data collection θ range
2.45-25.01˚, index ranges 0 ≤ h ≤ 8, 0 ≤ k ≤ 18, -11 ≤ l ≤ 11, reflections collected
1875, unique 1875 [R(int) = 0.0000], refinement
method full-matrix least-squares on F2,
data/restraints/parameters 1875/0/220,
goodness-of-fit on F
² 1.134,
final R indices [I > 2σ(I)] R1 = 0.0539, wR2 = 0.1481, R indices (all data) R1 = 0.0571, wR2 = 0.1524,
largest diff. peak and hole 0.249 and -0.394 e˙Å-³.
X-ray
crystallographic data for 11: CCDC 232579,
empirical formula C14H18O6, formula
weight 282.28, T = 293(2)
K, λ = 0.70930 Å, crystal
system: monoclinic, space group P21/n, unit cell dimensions a = 10.5020(13) Å, b = 10.6560(10) Å, c = 12.9850(18) Å, β = 109.664(10)˚, V = 1368.4(3) ų, Z = 4, D
calcd = 1.370
Mg/m³, absorption coefficient 0.107
mm-¹, F(000) = 600,
crystal size 0.4 × 0.35 × 0.35 mm, data collection θ range
2.17-24.90˚, index ranges 0 ≤ h ≤ 12, 0 ≤ k ≤ 12, -15 ≤ l ≤ 14, reflections collected
1840, unique 1840 [R(int) = 0.0000],
refinement method full-matrix least-squares on F2,
data/restraints/parameters 1840/0/253,
goodness-of-fit on F
² 1.023,
final R indices [I > 2σ(I)] R1 = 0.0711, wR2 = 0.1712, R indices (all data) R1 = 0.0875, wR2 = 0.1823,
largest diff. peak and hole 0.339 and -0.283 e˙Å-³.
X-ray
crystallographic data for 17: CCDC 735916,
empirical formula C25H28O4, formula
weight 392.47, T = 293(2)
K, λ = 0.70930 Å, crystal
system monoclinic, space group P21/c, unit cell dimensions a = 7.550(5) Å, b = 24.686(3) Å, c = 11.4950(10) Å, β = 90.116(7)˚, V = 2087.1(3) ų, Z = 4, D
calcd = 1.249
Mg/m³, absorption coefficient 0.083
mm-¹, F(000) = 840,
crystal size 0.4 × 0.4 × 0.35 mm, data collection θ range
1.65-24.92˚, index ranges 0 ≤ h ≤ 8, 0 ≤ k ≤ 29, -13 ≤ l ≤ 13, reflections collected
3074, unique 3074 [R(int) = 0.0000],
refinement method full-matrix least-squares on F2,
data/restraints/parameters 3074/0/375, goodness-of-fit
on F
² 1.065, final R indices [I > 2σ(I)] R1 = 0.0423, wR2 = 0.0983, R indices (all data) R1 = 0.0620, wR2 = 0.1107,
largest diff. peak and hole 0.183 and -0.162 e˙Å-³.
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