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. 2018 Jun 8;74(Pt 7):910–914. doi: 10.1107/S2056989018008204

Table 2. Experimental details.

Crystal data
Chemical formula C15H14IN3O2·CH4O
M r 427.23
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 12.9877 (10), 14.8982 (10), 8.5593 (6)
β (°) 91.806 (2)
V3) 1655.3 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 1.95
Crystal size (mm) 0.41 × 0.27 × 0.22
 
Data collection
Diffractometer Bruker D8 Quest CMOS
Absorption correction Multi-scan (SADABS; Bruker, 2014)
T min, T max 0.613, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 45415, 3394, 3086
R int 0.044
(sin θ/λ)max−1) 0.625
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.017, 0.041, 1.06
No. of reflections 3394
No. of parameters 231
No. of restraints 1
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.61, −0.24

Computer programs: APEX2 and SAINT (Bruker, 2013), SHELXS (Sheldrick, 2008), SHELXL2016 (Sheldrick, 2015) and OLEX2 (Dolomanov et al., 2009).