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. 2022 May 13;7(20):17192–17201. doi: 10.1021/acsomega.2c00879

Table 1. Structure Refinement Details for AMA.

CCDC 2058057
chemical formula C20H18O7
temperature (K) 296
space group P21/c
crystal system monoclinic
Mr 370.34
abc (Å) 6.1033 (10), 40.920 (7), 7.8767 (14)
α, β, γ (deg) 90, 111.350 (5), 90
volume, V (Å3) 1832.2 (6)
crystal size (mm) 0.10 × 0.06 × 0.05
calculated density (Mg/m3) 1.343
F000 776
μ (mm–1) 0.10
Z 4
diffractometer Bruker APEX3 CCD
θ range (deg) 2.8 ≤ θ ≤ 25.8
wavelength (Å) 0.71073
measurement method ω scan
absorption correction multiscan
hmin, hmax –8, 8
kmin, kmax –54, 54
lmin, lmax –10, 10
Rint 0.046
reflections collected 51787
independent reflections 4571
observed reflections [I > 2σ(I)] 2041
refinement method SHELXL18/3
parameters 317
R[F2 > 2σ(F2)] 0.065
wR(F2) 0.234
GooF = S 1.07
Δρmin, Δρmax (e/Å3) –0.31, 0.31