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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 |
