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. 2024 Jul 10;80(Pt 8):407–411. doi: 10.1107/S2053229624006144

Table 2. Experimental details.

Crystal data
Chemical formula C29H40O9
M r 532.61
Crystal system, space group Orthorhombic, P212121
Temperature (K) 100
a, b, c (Å) 9.2707 (4), 15.2236 (6), 20.0806 (8)
V3) 2834.0 (2)
Z 4
Radiation type Cu Kα
μ (mm−1) 0.76
Crystal size (mm) 0.08 × 0.06 × 0.04
 
Data collection
Diffractometer Bruker APEXII
Absorption correction Multi-scan (SADABS; Bruker, 2021)
Tmin, Tmax 0.673, 0.754
No. of measured, independent and observed [I > 2σ(I)] reflections 101717, 5548, 5338
R int 0.055
(sin θ/λ)max−1) 0.617
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.041, 0.109, 1.07
No. of reflections 5548
No. of parameters 349
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.34, −0.22
Absolute structure Flack x determined using 2264 quotients [(I+) − (I)]/[(I+) + (I)] (Parsons et al., 2013)
Absolute structure parameter −0.02 (3)

Computer programs: APEX2 (Bruker, 2021), SAINT (Bruker, 2021), SORTAV (Blessing, 1995), SHELXT (Sheldrick, 2015a) and SHELXL2018 (Sheldrick, 2015b).