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. 2023 Mar 15;8(Pt 3):x230231. doi: 10.1107/S2414314623002316

Table 2. Experimental details.

Crystal data
Chemical formula C12H17NO3
M r 223.26
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 12.2343 (4), 9.6404 (3), 9.9098 (3)
β (°) 93.295 (2)
V3) 1166.86 (6)
Z 4
Radiation type Cu Kα
μ (mm−1) 0.75
Crystal size (mm) 0.14 × 0.14 × 0.01
 
Data collection
Diffractometer Bruker Kappa APEXII CCD DUO
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.832, 0.993
No. of measured, independent and observed [I > 2σ(I)] reflections 14229, 2139, 1739
R int 0.061
(sin θ/λ)max−1) 0.603
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.045, 0.116, 1.06
No. of reflections 2139
No. of parameters 153
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.40, −0.23

Computer programs: APEX2 and SAINT (Bruker, 2016), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2017/1 (Sheldrick, 2015b ), Mercury (Macrae et al., 2020), and publCIF (Westrip, 2010).