Research Article
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 | “ ” | “ ” | Unit cell dimensions (Å) | 10.025(2), 13.356(3), 11.964(2), 94.19(3) | 10.0026(4), 3.6580(8), 12.0838(7), 93.802(4) | Volume (Å3) | 1597.6 (6) | 1647.20 (15) | | 4 | 5 | Calculated density | 1.340 | 1.484 | Absorption coefficient | 0.091 | 0.098 | (000) | 680 | 780 | θ range for data collection (°) | 2.29–25.02 | 2.96–32.37 | Limiting indices , , | −11/11, −15/15, −14/14 | −14/14, −18/20, −18/16 | Refinement method | Full-matrix least-squares on | Full-matrix least-squares on | Final indices [ > 2 ()] | = 0.0505, = 0.1041 | = 0.0595, = 0.1660 | indices (all data) | = 0.0528, = 0.1054 | = 0.2097, = 0.2105 |
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