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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

From: Microwave synthesis, crystal structure, antioxidant, and antimicrobial study of new 6-heptyl-5,6-dihydrobenzo[4,5]imidazo[1,2-c]quinazoline compound

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