Skip to main content
. 2021 Jan 26;6(Pt 2):x210057. doi: 10.1107/S2414314621000572

Table 2. Experimental details.

Crystal data
Chemical formula 2C27H21N3O6·C2H6O
M r 1013.00
Crystal system, space group Monoclinic, P21/c
Temperature (K) 293
a, b, c (Å) 18.248 (4), 10.304 (2), 27.541 (6)
β (°) 101.41 (3)
V3) 5076.1 (18)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.20 × 0.20 × 0.10
 
Data collection
Diffractometer Enraf–Nonius CAD-4
Absorption correction ψ scan (North et al., 1968)
T min, T max 0.97, 0.98
No. of measured, independent and observed [I > 2σ(I)] reflections 9324, 9324, 4039
R int 0.160
(sin θ/λ)max−1) 0.603
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.104, 0.213, 1.20
No. of reflections 9324
No. of parameters 676
No. of restraints 2
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.36, −0.28

Computer programs: CAD-4 EXPRESS (Enraf–Nonius, 1994), XCAD4 (Harms & Wocadlo, 1995) and SHELXTL (Sheldrick, 2008).