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. 2015 Oct 31;71(Pt 11):1411–1413. doi: 10.1107/S2056989015020101

Table 2. Experimental details.

Crystal data
Chemical formula C23H22FN5S
M r 419.51
Crystal system, space group Monoclinic, P21/c
Temperature (K) 297
a, b, c () 6.4388(8), 23.482(3), 14.572(3)
() 100.5009(19)
V (3) 2166.3(6)
Z 4
Radiation type Mo K
(mm1) 0.18
Crystal size (mm) 0.40 0.27 0.09
 
Data collection
Diffractometer Bruker APEXII DUO CCD area-detector
Absorption correction Multi-scan (SADABS; Bruker, 2009)
T min, T max 0.779, 0.932
No. of measured, independent and observed [I > 2(I)] reflections 24228, 5094, 3393
R int 0.041
(sin /)max (1) 0.657
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.046, 0.127, 1.04
No. of reflections 5094
No. of parameters 278
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.24, 0.19

Computer programs: APEX2 and SAINT (Bruker, 2009), SHELXS97 (Sheldrick, 2008), SHELXL2013 (Sheldrick, 2015), Mercury (Macrae et al., 2008) and PLATON (Spek, 2009).