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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
  1. (See: Additional files 1 and 2 for CIF of DIAZ1 and DIAZ2).