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Table 1 Optimized geometrical parameters of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one at B3LYP/6-31 + G(d,p) level of theory

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Bond length Value (Å) Expt.a Bond angle Value (°) Expt.a
C1–C2 1.411 1.407 (15) C2–C1–C6 117.36 118.8 (14)
C1–C6 1.408   C6–C1–C7 124.68 124.0 (15)
C1–C7 1.464 1.456 (14) C1–C2–H31 121.38 120.2 (15)
C2–C3 1.390 1.378 (14) C3–C2–H18 119.56 119.0 (14)
C2–H18 1.086 0.950 (15) C2–C3–C4 121.06 121.5 (15)
C3–C4 1.404 1.378 (14) C3–C4–C5 117.74 117.3 (15)
C3–H19 1.087 0.990 (15) C3–C4–C20 120.92 120.3 (15)
C4–C5 1.401 1.403 (15) C5–C6–H25 118.79 119.8 (15)
C4–C20 1.509 1.499 (14) C1–C7–C8 130.11 131.9 (14)
C5–C6 1.394 1.389 (14) C8–C7–H26 114.99  
C5–H24 1.087 0.990 (15) C7–C8–C13 115.44 116.8 (14)
C6–H25 1.083   C7–C8–C9 126.11 125.5 (14)
C7–C8 1.355   C8–C9–C10 112.38  
C7–H26 1.088 0.950 (15) C8–C9–H28 109.63  
C8–C9 1.511   C8–C9–H29 108.74  
C8–C13 1.491 1.491 (14) H28–C9–H29 106.06 107.2 (15)
C9–C10 1.509   C9–C10–C11 119.35  
C9–H28 1.102   C9–C10–C14 122.68  
C10–C11 1.394   C8–C13–O27 125.15  
C10–C14 1.400   C10–C14–H30 118.76  
C11–O12 1.387   O12–C11–C17 116.22 116.6 (15)
C11–C17 1.395   C9–C8–C13 118.44 118.96 (14)
O12–C13 1.376   C11–C10–C14 117.93  
C13=O27 1.211 1.261 (15) C1–C7–H26 114.86  
C14–H30 1.087   C1–C6–C5 120.92 120.7 (14)
C15–C16 1.399   C1–C6–H25 120.23  
C17–H33 1.084   C2–C3–H19 119.40 119.8 (15)
C10–C11–O12 121.79 120.8 (15)
  1. aX-ray data from Refs. [14] and [15]