Table 1 Crystal data
From: Synthesis, crystal structures and docking studies of 2,7-diphenyl-1,4-diazepan-5-one derivatives
Parameters | DIAZ1 | DIAZ2 |
|---|---|---|
Empirical formula | C19 H22 N2 O | C19 H21 N3 O2 |
Formula weight | 294.39 | 323.39 |
Temperature | 293(2) K | 293(2) K |
Wavelength | 0.71073 Å | 0.71073 Å |
Crystal system, space group | Triclinic, Pī | Triclinic, Pī |
Unit cell dimensions | a = 11.1980(5)Å α = 93.151(5)° | a = 9.1789(6)Å α = 89.255(4)° |
b = 12.2910(8)Å β = 97.650(3)° | b = 12.7776(9)Å β = 86.758(3)° | |
c = 13.3610(4)Å γ = 92.660(4)° | c = 16.0615(10)Å γ = 70.507(4)° | |
Volume | 1817.1(2) Å3 | 1772.9(2) Å3 |
Z, Calculated density | 4, 1.076 Mg/m3 | 4, 1.212 Mg/m3 |
Absorption coefficient | 0.067 mm−1 | 0.080 mm−1 |
F(000) | 632 | 688 |
Crystal size | 0.25 × 0.26 × 0.30 mm | 0.23 × 0.25 × 0.27 mm |
Theta range for data collection | 1.66 to 28.48° | 1.27 to 26.82° |
Limiting indices | −15 < =h < =14, −16 < =k < =16,-16 < =l < =17 | −11 < =h < =11, −15 < =k < =16, −20 < =l < =19 |
Reflections collected/unique | 30381/8888 [Rint = 0.0407] | 24353/7277 [Rint = 0.0344] |
Completeness to theta | 96.80% | 96.10% |
Refinement method | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 |
Data/restraints/parameters | 8888/0/401 | 7277/3/447 |
Goodness-of-fit on F2 | 0.957 | 0.997 |
Final R indices [I > 2σ (I)] | R1 = 0.0595, wR2 = 0.1687 | R1 = 0.0570, wR2 = 0.1479 |
R indices (all data) | R1 = 0.1369, wR2 = 0.1912 | R1 = 0.1163, wR2 = 0.1919 |
Largest diff. peak and hole | 0.377 and −0.367 e.Å−3 | 0.363 and −0.194 e.Å−3 |