Table 2 Refinement of structure and crystal data for 6-heptyl-5,6-dihydrobenzo[4,5]imidazo[1,2-c]quinazoline
Identification code | OCT |
|---|---|
Empirical formula | C21H25N3 |
Formula weight | 319.20 |
Temperature | 293 (2) K |
Wave length | 0.71076 Å |
Crystal system | Monoclinic |
Space group | P21/n |
Unit cell dimensions | a = 9.37 (4) Å α = 90° |
b = 17.14 (5) Å β = 101.5 (2)° | |
c = 11.27 (4) Å ɣ = 90° | |
Volume | 1773 (11) Å3 |
Z | 4 |
Density (calculated) | 1.196 Mg/m3 |
Absorption coefficient | 0.071 mm−1 |
F(000) | 688 |
Crystal size | 0.500 × 0.430 × 0.270 mm3 |
Theta range for data collection | 3.009 to 25.249° |
Index ranges | − 11 ≤ h ≤ 11, − 20 ≤ k ≤ 20, − 13 ≤ l ≤ 13 |
Reflections collected | 16,139 |
Independent reflections | 3186 [R(int) = 0.1192] |
Completeness to θ = 25.243° | 99.0% |
Refinement method | Full-matrix least-squares on F2 |
Data/restraints/parameters | 3186/1/223 |
Goodness-of-fit on F2 | 1.046 |
Final R indices [I > 2 sigma (I)] | R1 = 0.1062, wR2 = 0.2552 |
R indices (all data) | R1 = 0.1858, wR2 = 0.3193 |
Extinction coefficient | 0.015 (4) |
Largest diff. peak and hole | 0.330 and − 0.297 e Å−3 |
CCDC reference no. | 1830213 |