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. 2015 Sep 17;71(Pt 10):1181–1184. doi: 10.1107/S2056989015016783

Table 2. Experimental details.

Crystal data
Chemical formula C9H16O4
M r 188.22
Crystal system, space group Monoclinic, P21/c
Temperature (K) 90
a, b, c () 7.7403(5), 18.1498(11), 6.7335(5)
() 103.281(2)
V (3) 920.66(11)
Z 4
Radiation type Mo K
(mm1) 0.11
Crystal size (mm) 0.28 0.27 0.25
 
Data collection
Diffractometer Bruker D8 Venture
Absorption correction Multi-scan (SADABS; Bruker, 2014)
T min, T max 0.97, 0.97
No. of measured, independent and observed [I > 2(I)] reflections 8165, 1612, 1205
R int 0.037
(sin /)max (1) 0.595
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.036, 0.092, 1.01
No. of reflections 1612
No. of parameters 121
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.25, 0.27

Computer programs: APEX2 and SAINT (Bruker, 2014), SHELXS2013 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), Mercury (Macrae et al., 2006), publCIF (Westrip, 2010) and PLATON (Spek, 2009).