Molecular Docking Study of Conformational Polymorph: Building Block of Crystal Chemistry

Table 1

Crystal data and structure refinement for polymorphs 1a and 1b.

Compound	1a	1b
Empirical formula	C18H18N4O2	C18H18N4O2
Formula weight	322.36	322.36
Wavelength	0.71073	0.71073
Crystal system	Monoclinic	Monoclinic
Space group	“P 21/n”	“P 21/n”
Unit cell dimensions (Å)	𝑎= 10.025(2), 𝑏= 13.356(3),; 𝑐= 11.964(2), 𝛽= 94.19(3)	𝑎= 10.0026(4), 𝑏= 3.6580(8),; 𝑐= 12.0838(7), 𝛽= 93.802(4)
Volume (Å^3)	1597.6 (6)	1647.20 (15)
𝑍	4	5
Calculated density	1.340	1.484
Absorption coefficient	0.091	0.098
𝐹(000)	680	780
θ range for data collection (°)	2.29–25.02	2.96–32.37
Limiting indices ℎ, 𝑘, 𝑙	−11/11, −15/15, −14/14	−14/14, −18/20, −18/16
Refinement method	Full-matrix least-squares on 𝐹^2	Full-matrix least-squares on 𝐹^2
Final 𝑅1/𝑅2 indices [𝐼 > 2 (𝐼)]	𝑅1 = 0.0505, 𝑤𝑅2 = 0.1041	𝑅1 = 0.0595, 𝑤𝑅2 = 0.1660
𝑅 indices (all data)	𝑅1 = 0.0528, 𝑤𝑅2 = 0.1054	𝑅1 = 0.2097, 𝑤𝑅2 = 0.2105