Crystallographic and DFT Studies on Pyrrolo[1,2-c]imidazole Scaffolds

Table 1

Crystal data and structure refinement summary of compounds (1) and (2).

Identification code	1	2
Empirical formula	C15H14N4O2	C16H16N4O4
Formula weight	282.3	328.33
Temperature/K	293(2)	293(2)
Wavelength	0.71073 Å	0.71073 Å
Crystal system	Monoclinic	Monoclinic
Space group	P21/c	Cc
a/Å	11.4501(15)	13.865(2)
b/Å	9.7869(11)	6.9538(8)
c/Å	12.3653(15)	16.841(2)
β/°	90.997(11)	98.602(11)
Volume/Å^3	1385.5(3)	1605.4(4)
Z	4	4
𝜌calc Mg/mm^3	1.353	1.358
μ/mm^−1	0.09	0.10
F(000)	592.0	688.0
Crystal size/mm^3	0.3 × 0.25 × 0.1	0.5 × 0.4 × 0.1
θ range for data collection (°)	3.9 to 29.1	3.7 to 47.5
Index ranges	−11 ≤ h ≤ 13, −11 ≤ k ≤ 11, −13 ≤ l ≤ 14	−16 ≤ h ≤ 16, −8 ≤ k ≤ 8, −16 ≤ l ≤ 20
Reflections collected	7461	4242
Independent reflections	2431 [R(int) = 0.039]	2195 [R(int) = 0.041]
Data/restraints/parameters	3233/0/192	3071/2/221
S (=goodness-of-fit on 𝐹^2)	1.02	1.19
Final R indexes [I ≥ 2σ(I)]	𝑅1 = 0.044, 𝑤𝑅2 = 0.1237	𝑅1 = 0.058, 𝑤𝑅2 = 0.2495
Largest difference peak/hole/e Å^−3	0.17/−0.15	0.40/−0.34