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. 2021 May 11;6(Pt 5):x210451. doi: 10.1107/S241431462100451X

Table 2. Experimental details.

Crystal data
Chemical formula C15H16O5
M r 276.28
Crystal system, space group Monoclinic, P21/n
Temperature (K) 293
a, b, c (Å) 11.4373 (2), 9.2045 (1), 13.9862 (2)
β (°) 112.030 (2)
V3) 1364.89 (4)
Z 4
Radiation type Cu Kα
μ (mm−1) 0.84
Crystal size (mm) 0.30 × 0.25 × 0.20
 
Data collection
Diffractometer Rigaku Oxford Diffraction Xcalibur, Ruby
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2020)
T min, T max 0.707, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 12421, 2826, 2658
R int 0.026
(sin θ/λ)max−1) 0.629
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.044, 0.129, 1.06
No. of reflections 2826
No. of parameters 233
No. of restraints 152
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.24, −0.25

Computer programs: CrysAlis PRO (Rigaku OD, 2020), SHELXT2018/2 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ) and XP (Siemens, 1994).