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. 2026 Feb 9;28(11):1781–1790. doi: 10.1039/d5ce01159k

Table 1. Crystal data and structural refinement details for ethyl azocinnamate (I–IV).

I II III IV
Empirical formula C22H22N2O4 C22H22N2O4 C22H22N2O4 C22H22N2O4
Formula weight 378.41 378.41 378.41 378.41
Crystal system Triclinic Orthorhombic Monoclinic Monoclinic
Space group P1̄ P212121 P21/c P21
a/Å 5.9187(2) 3.91720(10) 13.4185(5) 8.8556(2)
b/Å 8.0533(3) 9.6395(2) 9.8231(4) 10.0594(3)
c/Å 10.5862(3) 50.1648(11) 7.2136(3) 21.7173(6)
α/° 99.782(3) 90 90 90
β/° 96.732(3) 90 90.961(4) 98.001(3)
γ/° 102.517(3) 90 90 90
Volume/Å3 479.17(3) 1894.22(7) 950.70(7) 1915.79(9)
Z 1 4 2 4
Z′ 0.5 1 0.5 2
ρ calc g cm−3 1.311 1.327 1.322 1.312
μ/mm−1 0.742 0.751 0.748 0.742
F(000) 200.0 800.0 400.0 800.0
Crystal size/mm3 0.21 × 0.11 × 0.09 0.32 × 0.05 × 0.02 0.14 × 0.07 × 0.01 0.29 × 0.08 × 0.01
Radiation CuKα (λ = 1.54184 Å) CuKα (λ = 1.54184 Å) CuKα (λ = 1.54184 Å) CuKα (λ = 1.54184 Å)
2Θ range for data collection/° 8.586 to 154.632 7.048 to 147.28 6.588 to 152.874 4.108 to 154.092
Index ranges −7 ≤ h ≤ 7, −10 ≤ k ≤ 10, −13 ≤ l ≤ 12 −1 ≤ h ≤ 4, −11 ≤ k ≤ 11, −62 ≤ l ≤ 60 −16 ≤ h ≤ 16, −12 ≤ k ≤ 11, −8 ≤ l ≤ 8 −10 ≤ h ≤ 9, −12 ≤ k ≤ 12, −26 ≤ l ≤ 27
Reflections collected 9088 8816 8654 22 630
Independent reflections 1892 [Rint = 0.0282, Rsigma = 0.0200] 3665 [Rint = 0.0250, Rsigma = 0.0338] 1866 [Rint = 0.0295, Rsigma = 0.0269] 7157 [Rint = 0.0405, Rsigma = 0.0422]
Data/restraints/parameters 1892/0/129 3665/0/255 1866/0/128 7157/1/509
Goodness-of-fit on F2 1.058 1.044 1.067 1.031
Final R indexes [I ≥ 2σ(I)] R 1 = 0.0362, wR2 = 0.1011 R 1 = 0.0356, wR2 = 0.0915 R 1 = 0.0386, wR2 = 0.0977 R 1 = 0.0378, wR2 = 0.0980
Final R indexes [all data] R 1 = 0.0404, wR2 = 0.1057 R 1 = 0.0398, wR2 = 0.0942 R 1 = 0.0455, wR2 = 0.1032 R 1 = 0.0420, wR2 = 0.1006
Largest diff. peak/hole/e Å−3 0.24/−0.18 0.29/−0.14 0.22/−0.17 0.35/−0.19
Flack parameter n/a −0.04(13) n/a 0.39(9)