Table 2 Crystallographic data for compounds 4d and 4j
From: Synthesis and characterization of novel iminobenzoates with terminal pyrazine moieties
4d | 4j | |
|---|---|---|
Empirical formula | C19H13ClN4O3 | C20H15ClN4O3 |
Formula weight | 380.78 | 394.81 |
Temperature (K) | 200 (2) | 200 (2) |
Wavelength (Å) | 0.71073 | 0.71073 |
Crystal system | Triclinic | Monoclinic |
Space group | Pī | P21/c |
Unit cell dimensions (Å, o) | a = 5.5960 (3) | a = 22.6336 (8) |
b = 7.3072 (4) | b = 10.9519 (4) | |
c = 22.4039 (13) | c = 7.4045 (3) | |
α = 95.643 (2) | ||
β = 93.132 (2) | β = 97.2090 (10) | |
γ = 111.325 (2) | ||
Volume (Å3) | 845.21 (8) | 1820.93 (12) |
Z | 2 | 4 |
Density (calculated) (Mg/m3) | 1.496 | 1.440 |
Absorption coefficient (mm−1) | 0.256 | 0.240 |
F(000) | 392 | 816 |
Crystal size (mm3) | 0.400 × 0.160 × 0.020 | 0.260 × 0.060 × 0.060 |
Theta range for data collection (o) | 1.836 to 30.072 | 1.814 to 30.115 |
Index ranges | − 7 ≤ h ≤ 7, − 10 ≤ k ≤ 10, | − 31 ≤ h ≤ 21, − 12 ≤ k ≤ 15, |
− 31 ≤ l ≤ 31 | − 10 ≤ l ≤ 10 | |
Reflections collected | 15,770 | 22,479 |
Independent reflections | 4959 [R(int) = 0.0207] | 5369 [R(int) = 0.0268] |
Absorption correction | Semi-empirical from equivalents | |
Max. and min. transmission | 0.9949 and 0.9046 | 0.9857 and 0.9402 |
Refinement method | Full-matrix least-squares on F2 | |
Data/restraints/parameters | 4959/0/244 | 5369/0/258 |
Goodness-of-fit on F2 | 1.028 | 1.027 |
Final R indices [I > 2σ(I)] | R1 = 0.0392, wR2 = 0.1027 | R1 = 0.0413, wR2 = 0.1045 |
R indices (all data) | R1 = 0.0525, wR2 = 0.1113 | R1 = 0.0577, wR2 = 0.1129 |