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. 2015 Jan 17;71(Pt 2):176–179. doi: 10.1107/S2056989015000195

Table 2. Experimental details.

Crystal data
Chemical formula C23H20BrNO3S
M r 470.36
Crystal system, space group Monoclinic, P21/c
Temperature (K) 173
a, b, c () 4.81267(18), 22.1919(8), 18.7012(7)
() 97.392(3)
V (3) 1980.73(13)
Z 4
Radiation type Cu K
(mm1) 4.03
Crystal size (mm) 0.32 0.22 0.16
 
Data collection
Diffractometer Agilent Eos Gemini
Absorption correction Multi-scan (SADABS; Sheldrick, 2008)
T min, T max 0.281, 0.525
No. of measured, independent and observed [I > 2(I)] reflections 7659, 3787, 3569
R int 0.024
(sin /)max (1) 0.614
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.040, 0.108, 1.10
No. of reflections 3787
No. of parameters 271
No. of restraints 5
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.97, 0.47

Computer programs: CrysAlis PRO and CrysAlis RED (Agilent, 2012), SHELXS97 (Sheldrick, 2008), PLATON (Spek, 2009) and SHELXL2014 (Sheldrick, 2015).