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. 2018 Feb 28;74(Pt 3):400–405. doi: 10.1107/S2056989018002955

Table 4. Experimental details.

Crystal data
Chemical formula C27H30NO11·NO3
M r 606.53
Crystal system, space group Monoclinic, P21
Temperature (K) 298
a, b, c (Å) 8.3169 (12), 34.280 (5), 10.1010 (14)
β (°) 114.293 (4)
V3) 2624.8 (6)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.13
Crystal size (mm) 0.24 × 0.10 × 0.05
 
Data collection
Diffractometer Bruker D8 Quest CMOS
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.685, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 33597, 10764, 7299
R int 0.049
(sin θ/λ)max−1) 0.626
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.050, 0.093, 1.01
No. of reflections 10764
No. of parameters 792
No. of restraints 1
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.24, −0.18
Absolute structure Flack x determined using 2632 quotients [(I +)−(I )]/[(I +)+(I )] (Parsons et al., 2013).
Absolute structure parameter −0.3 (4)

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015b ), SHELXL (Sheldrick, 2015a ), OLEX2 (Dolomanov et al., 2009) and CrystalMaker (Palmer, 2017).