Interaction Scheme

Molecule

1 4 dioxane
1,4-Dioxane

c = 0.0 — 75000.0 µM

Host

Anti urea naphthotube
anti-Urea Naphthotube

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 220.0 ± 7.0 M-1
Kd =
logKa = 2.34 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -13.37 ± 0.08 -3.2 ± 0.02
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 2H
Δδbound = 0.45 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Chloroform-D
Please find here information about the dataset this interaction is part of.
Citation:

G. Huang, K. Rissanen, W. Jiang, Z. He, C. Cai, F. Pan, D. Yang, SupraBank 2024, Bis-urea macrocycles with a deep cavity (dataset). https://doi.org/10.34804/supra.20210928385

Link: https://doi.org/10.34804/supra.20210928385
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Huang, Z. He, C.-X. Cai, F. Pan, D. Yang, K. Rissanen, W. Jiang, Chem. Commun. 2015, 51, 15490–15493.

Link: https://doi.org/10.1039/c5cc06768e
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,4-Dioxane (0.09090909090909091 M) and anti-Urea Naphthotube (0 — 0.18181818181818182 M).