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. 2025 Jan 7;10(Pt 1):x241241. doi: 10.1107/S2414314624012410

Table 2. Experimental details.

Crystal data
Chemical formula C28H20O4·C4H4O
M r 488.51
Crystal system, space group Tetragonal, P43212
Temperature (K) 200
a, c (Å) 9.5725 (3), 27.5760 (11)
V3) 2526.86 (18)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.09
Crystal size (mm) 0.24 × 0.23 × 0.15
 
Data collection
Diffractometer Bruker D8 Quest CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
Tmin, Tmax 0.717, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 62563, 2796, 2460
R int 0.080
(sin θ/λ)max−1) 0.641
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.056, 0.176, 1.09
No. of reflections 2796
No. of parameters 182
No. of restraints 60
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.61, −0.49
Absolute structure Refined as an inversion twin

Computer programs: APEX2 and SAINT (Bruker, 2014), SHELXS97 (Sheldrick 2008), SHELXL2019/3 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae et al., 2020) and PLATON (Spek, 2020).