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. 2020 Jan 14;76(Pt 2):192–196. doi: 10.1107/S2056989020000055

Table 4. Experimental details.

  (3) (2)
Crystal data
Chemical formula C32H22N2O2 C17H13NO
M r 466.51 247.28
Crystal system, space group Monoclinic, P21/c Monoclinic, P21/c
Temperature (K) 120 100
a, b, c (Å) 12.272 (3), 18.720 (4), 11.425 (2) 14.859 (3), 17.747 (4), 9.995 (2)
β (°) 115.850 (3) 101.06 (3)
V3) 2362.0 (8) 2586.7 (9)
Z 4 8
Radiation type Mo Kα Synchrotron, λ = 0.80248 Å
μ (mm−1) 0.08 0.10
Crystal size (mm) 0.46 × 0.28 × 0.17 0.02 × 0.02 × 0.01
 
Data collection
Diffractometer Bruker SMART APEX CCD area detector Mar CCD
Absorption correction Multi-scan (SADABS; Bruker, 2014) Multi-scan (SCALA; Evans, 2006)
T min, T max 0.848, 0.903 0.997, 0.999
No. of measured, independent and observed [I > 2σ(I)] reflections 24543, 7095, 4255 23024, 5645, 4453
R int 0.079 0.077
(sin θ/λ)max−1) 0.714 0.640
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.056, 0.130, 0.99 0.060, 0.157, 1.02
No. of reflections 7095 5645
No. of parameters 325 346
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.33, −0.31 0.23, −0.21

Computer programs: APEX2 and SAINT (Bruker, 2014), Marccd (Doyle, 2011), iMosflm (Battye et al., 2011), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).