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. 2015 Jun 30;71(Pt 7):870–874. doi: 10.1107/S2056989015012086

Table 2. Experimental details.

Crystal data
Chemical formula C31H27N4O
M r 471.56
Crystal system, space group Monoclinic, P21/c
Temperature (K) 123
a, b, c () 18.5666(8), 20.2009(9), 6.7749(2)
() 92.743(3)
V (3) 2538.10(17)
Z 4
Radiation type Mo K
(mm1) 0.08
Crystal size (mm) 0.34 0.12 0.08
 
Data collection
Diffractometer Nonius KappaCCD
Absorption correction Multi-scan (Blessing, 1995)
T min, T max 0.883, 1.078
No. of measured, independent and observed [I > 2(I)] reflections 35758, 6691, 3221
R int 0.118
(sin /)max (1) 0.685
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.049, 0.122, 0.89
No. of reflections 6691
No. of parameters 329
H-atom treatment H-atom parameters constrained
max, min (e 3) 0.19, 0.23

Computer programs: DENZO and SCALEPACK (Otwinowski Minor, 1997), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2015) and OLEX2 (Dolomanov et al., 2009).