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. 2019 Apr 18;75(Pt 5):646–649. doi: 10.1107/S2056989019005103

Table 2. Experimental details.

Crystal data
Chemical formula C15H15NO4·C3H7NO·H2O
M r 364.39
Crystal system, space group Orthorhombic, P b c a
Temperature (K) 100
a, b, c (Å) 11.5504 (7), 13.8047 (7), 22.3899 (12)
V3) 3570.1 (3)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.39 × 0.24 × 0.17
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction
No. of measured, independent and observed [I > 2σ(I)] reflections 40928, 3165, 2321
R int 0.106
(sin θ/λ)max−1) 0.596
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.044, 0.113, 1.05
No. of reflections 3165
No. of parameters 258
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.25, −0.25

Computer programs: APEX2 (Bruker, 2014), SAINT (Bruker, 2014), SHELXT2015 (Sheldrick, 2015a ), SHELXL2016 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012), WinGX (Farrugia, 2012).