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. 2021 Mar 2;77(Pt 4):331–334. doi: 10.1107/S2056989021002218

Table 2. Experimental details.

Crystal data
Chemical formula C17H19NO4
M r 301.33
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 13.72487 (9), 13.05333 (9), 8.55970 (6)
β (°) 95.5220 (6)
V3) 1526.40 (2)
Z 4
Radiation type Cu Kα
μ (mm−1) 0.77
Crystal size (mm) 0.08 × 0.06 × 0.05
 
Data collection
Diffractometer XtaLAB Synergy, Dualflex, HyPix
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2020)
T min, T max 0.796, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 26198, 3125, 2975
R int 0.025
(sin θ/λ)max−1) 0.625
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.033, 0.090, 1.03
No. of reflections 3125
No. of parameters 202
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.27, −0.18

Computer programs: CrysAlis PRO (Rigaku OD, 2020), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), OLEX2 (Dolomanov et al., 2009), DIAMOND (Brandenburg, 2014) and publCIF (Westrip, 2010).