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. 2018 Sep 4;23(9):2249. doi: 10.3390/molecules23092249

Table 1.

Crystal data and structure refinement of D2AAK1_3.

Formula C22H24N2O
Formula weight 332.43
Temperature K 293(2)
Crystal system orthorhombic
Space group P212121
a (Å) 5.9600(4)
b (Å) 15.0986(9)
c (Å) 16.1571(9)
Volume (Å3) 1814.5(2)
Z 4
Calculated density (g cm−3) 1.217
μ (mm−1) 0.075
Absorption correction multi-scan
F(000) 712
Crystal size (mm) 0.50 × 0.20 × 0.20
θ range (°) 2.698 to 27.103
Index ranges −7 ≤ h ≤ 7
−19 ≤ k ≤ 19
−25 ≤ l ≤ 18
Reflections collected/unique 14,278/3993
Rint 0.0442
Data/restraints/parameters 3993/0/231
GooF on F2 1.000
Final R indices[I > 2σ(I)] R1 = 0.0437, wR2 = 0.0887
R indices(all data) R1 = 0.0745, wR2 = 0.1019
Largest diff. peak/hole, e Å−3 0.156/−0.111