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. 2021 Oct 13;77(Pt 11):1091–1094. doi: 10.1107/S2056989021010367

Table 2. Experimental details.

Crystal data
Chemical formula C21H25NO3
M r 339.42
Crystal system, space group Monoclinic, P21
Temperature (K) 133
a, b, c (Å) 15.7976 (5), 5.9184 (3), 19.5340 (8)
β (°) 90.310 (2)
V3) 1826.33 (13)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.08
Crystal size (mm) 0.11 × 0.10 × 0.09
 
Data collection
Diffractometer Nonius KappaCCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.659, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 18477, 8221, 7092
R int 0.051
(sin θ/λ)max−1) 0.649
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.069, 0.140, 1.09
No. of reflections 8221
No. of parameters 460
No. of restraints 1
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.27, −0.25
Absolute structure Twinning involves inversion, so Flack parameter cannot be determined

Computer programs: COLLECT (Nonius 1998), DENZO (Otwinowski & Minor, 1997), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2020).