Table 1 The crystal data, experimental conditions and structure refinement parameters for the compounds (I) and (II)
Parameters | Compound (I) | Compound (II) |
|---|---|---|
Empirical formula | C22H17NO3 | C22H16ClNO3 |
Formula weight | 343.37 | 377.81 |
Wavelength | 0.71073 Å | |
Crystal system, space group | Monoclinic, P21/n | Triclinic, P-1 |
Unit cell dimensions | a = 7.5078(5) Å | a = 9.7750(8) Å; α = 113.199(2)˚ |
b = 21.0935(15) Å | b = 9.8262(4) Å; β = 102.572(3)˚ | |
c = 11.5058(3) Å | c = 10.8687(5) Å; γ = 99.791(3)˚ | |
β = 104.876(2)˚ | ||
Volume | 1761.1(2) Å3 | 897.65(9) Å3 |
Z, Calculated density | 4, 1.295 g/cm3 | 2, 1.398 g/cm3 |
Absorption coefficient | 0.086 mm−1 | 0.236 mm−1 |
F (000) | 720 | 392 |
Crystal size | 0.23 × 0.20 × 0.19 mm3 | 0.22 × 0.18 × 0.17 mm3 |
Theta range for data collection | 1.93 to 30.48˚ | 2.15 to 30.99˚ |
Limiting indices | −10 ≤ h ≤ 10, −30 ≤ k ≤ 30, −15 ≤ l ≤ 16 | −13 ≤ h ≤ 14, −14 ≤ k ≤ 14, −15 ≤ l ≤ 15 |
Reflections collected/unique | 5323/2998 | 5580/4173 |
[R (int) = 0.032] | [R (int) = 0.0261] | |
Completeness | 99.4% | 97.5% |
Absorption correction | Multi-scan | |
Refinement method | Full-matrix least-squares on F2 | |
Data/restraints/parameters | 2998/0/238 | 5580/0/244 |
Goodness-of-fit on F2 | 1.008 | 1.051 |
Final R indices [I > 2σ (I)] | R1 = 0.0574, wR2 = 0.1494 | R1 = 0.0464, wR2 = 0.1334 |
R indices (all data) | R1 = 0.1047, wR2 = 0.1819 | R1 = 0.0638, wR2 = 0.1470 |
Extinction coefficient | 0.0098(18) | 0 |
Largest diff. peak and hole | 0.333 and −0.240 e.Å−3 | 0.393 and −0.332 e.Å−3 |