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. 2024 Aug 13;80(Pt 9):947–950. doi: 10.1107/S2056989024007515

Table 2. Experimental details.

Crystal data
Chemical formula C26H36N2O4
M r 440.57
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 12.5184 (4), 9.1855 (2), 22.1339 (6)
β (°) 105.1331 (15)
V3) 2456.87 (12)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.08
Crystal size (mm) 0.42 × 0.11 × 0.06
 
Data collection
Diffractometer Bruker Kappa APEXII CCD area detector
No. of measured, independent and observed [I > 2σ(I)] reflections 23620, 5984, 4634
R int 0.031
(sin θ/λ)max−1) 0.663
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, 0.120, 1.03
No. of reflections 5984
No. of parameters 300
No. of restraints 1
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.40, −0.24

Computer programs: APEX2 and SAINT (Bruker, 2014), SHELXS97 (Sheldrick, 2008), SHELXL2013 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012) and SHELXTL (Sheldrick, 2008).