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. 2015 Jan 10;71(Pt 2):139–141. doi: 10.1107/S2056989014028096

Table 2. Experimental details.

Crystal data
Chemical formula C17H17ClN3O+C2H3O2 C2H4O20.5C6H12
M r 475.96
Crystal system, space group Monoclinic, P21/c
Temperature (K) 150
a, b, c () 21.0726(12), 6.0393(3), 18.6087(10)
() 92.096(2)
V (3) 2366.6(2)
Z 4
Radiation type Mo K
(mm1) 0.20
Crystal size (mm) 0.55 0.22 0.11
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2007)
T min, T max 0.647, 0.745
No. of measured, independent and observed [I > 2(I)] reflections 18828, 4860, 4177
R int 0.018
(sin /)max (1) 0.626
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.030, 0.082, 1.03
No. of reflections 4860
No. of parameters 312
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.28, 0.22

Computer programs: APEX2 and SAINT (Bruker, 2007), SHELXS97 and SHELXL97 (Sheldrick, 2008), Mercury (Macrae et al., 2008), ORTEP-3 for Windows (Farrugia, 2012), enCIFer (Allen et al., 2004) and publCIF (Westrip, 2010).