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. 2020 May 29;76(Pt 6):967–972. doi: 10.1107/S205698902000701X

Table 5. Experimental details.

Crystal data
Chemical formula C13H19NO8
M r 317.29
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 290
a, b, c (Å) 6.8291 (5), 7.8670 (11), 15.814 (3)
α, β, γ (°) 100.607 (11), 99.011 (10), 105.054 (7)
V3) 787.5 (2)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.40 × 0.35 × 0.10
 
Data collection
Diffractometer Enraf Nonius TurboCAD-4
No. of measured, independent and observed [I > 2σ(I)] reflections 4880, 4573, 2571
R int 0.020
(sin θ/λ)max−1) 0.703
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.128, 0.99
No. of reflections 4573
No. of parameters 203
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.18, −0.17

Computer programs: CAD-4 EXPRESS (Enraf Nonius, 1989), XCAD4 (Harms & Wocadlo, 1995), SIR2014 (Burla et al., 2015), SHELXL2018/3 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012), MarvinSketch (ChemAxon, 2010), DIAMOND (Brandenburg, 2006) and publCIF (Westrip, 2010).