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. 2023 May 16;79(Pt 6):549–551. doi: 10.1107/S2056989023004103

Table 2. Experimental details.

Crystal data
Chemical formula C17H25N3O8
M r 399.40
Crystal system, space group Monoclinic, I a
Temperature (K) 120
a, b, c (Å) 9.9490 (4), 19.9223 (8), 10.2378 (4)
β (°) 97.616 (4)
V3) 2011.30 (14)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.25 × 0.21 × 0.18
 
Data collection
Diffractometer Rigaku VariMax SaturnCCD724
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2018)
T min, T max 0.906, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 18806, 5927, 4720
R int 0.039
(sin θ/λ)max−1) 0.730
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.045, 0.094, 1.04
No. of reflections 5927
No. of parameters 262
No. of restraints 2
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.18, −0.19

Computer programs: CrysAlis PRO (Rigaku OD, 2018), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), and OLEX2 (Dolomanov et al., 2009).