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. 2022 Mar 18;7(12):10568–10579. doi: 10.1021/acsomega.2c00102

Table 1. Single Crystal X-ray Diffraction Data of Synthesized Compounds.

crystal data 1 2
CCDC 2090884 2090885
empirical formula C15H15NO C16H17NO2
formula weight 225.28 255.30
temp/K 296(2) 293(2)
crystal system orthorhombic orthorhombic
space group P212121 P212121
a/Å 7.6501(6) 5.7310(2)
b/Å 12.0632(10) 12.9388(8)
c/Å 13.6914(16) 18.8260(10)
α/deg 90 90
β/deg 90 90
γ/deg 90 90
vol/Å3 1263.5(2) 1395.99(12)
Z 4 4
ρcalcg/cm3 1.184 1.215
μ/mm–1 0.074 0.080
F(000) 480.0 544.0
crystal size/mm3 0.72 × 0.323 × 0.09 0.72 × 0.323 × 0.09
radiation Mo Kα (λ = 0.71073) MoKα (λ = 0.71073)
2Θ range for data collection/° 4.5 to 51.97 3.82 to 56.134
index ranges –8 ≤ h ≤ 9, –14 ≤ k ≤ 14, –16 ≤ l ≤ 16 –7 ≤ h ≤ 6, –17 ≤ k ≤ 17, –24 ≤ l ≤ 24
reflections collected 8899 24167
independent reflections 2485 [Rint = 0.0525, Rsigma = 0.0412] 3369 [Rint = 0.0655, Rsigma = 0.0313]
data/restraints/parameters 2485/0/158 3369/0/176
goodness-of-fit on F2 0.968 0.947
final R indexes [I ≥ 2σ(I)] R1 = 0.0395, wR2 = 0.0779 R1 = 0.0369, wR2 = 0.0867
final R indexes [all data] R1 = 0.0635, wR2 = 0.0849 R1 = 0.0579, wR2 = 0.0959
largest diff. peak/hole/e Å–3 0.10/–0.10 0.08/–0.12
Flack parameter 1(2) –0.8(17)