Single Crystal X-Ray Structure for the Disordered Two Independent Molecules of Novel Isoflavone: Synthesis, Hirshfeld Surface Analysis, Inhibition and Docking Studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one
Authors of publication
Shin, Soon Young; Lee, Young Han; Lim, Yoongho; Lee, Ha Jin; Lee, Ji Hye; Yoo, Miri; Ahn, Seunghyun; Koh, Dongsoo
Journal of publication
Crystals
Year of publication
2020
Journal volume
10
Journal issue
10
Pages of publication
911
a
12.0654 ± 0.0005 Å
b
11.0666 ± 0.0005 Å
c
23.955 ± 0.0011 Å
α
90°
β
101.376 ± 0.0016°
γ
90°
Cell volume
3135.7 ± 0.2 Å3
Cell temperature
223 ± 2 K
Ambient diffraction temperature
223 ± 2 K
Number of distinct elements
3
Space group number
14
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Residual factor for all reflections
0.0666
Residual factor for significantly intense reflections
0.043
Weighted residual factors for significantly intense reflections
0.1004
Weighted residual factors for all reflections included in the refinement
0.1179
Goodness-of-fit parameter for all reflections included in the refinement
