Journal of Crystallography / 2015 / Article / Tab 1

Research Article

Crystal Structures of Two Macrocyclic Bischalcones Possessing 26-Membered Rings

Table 1

Crystallographic and experimental data for 1 and 2.

Compounds12

Empirical formula C38H36O6C38H36O6
Color/shape Light yellowLight yellow
Formula weight 588.67588.67
Crystal system MonoclinicTriclinic
Space group C2/P-1
Unit cell dimensions  Å,   Å,  
 Å,   Å,  
 Å,   Å,  
Volume 6384.6(3) Å31572.03(125) Å3
84
Density (calculated) 1.225 g cm−31.24 g cm−3
Absorption coefficient 0.082 mm−10.083 mm−1
(000) 2496624
Crystal size 0.12 × 0.09 × 0.11 mm30.12 × 0.09 × 0.11 mm3
Theta range for data collection1.2–27.62.2–27.7
Limiting indices −44 ≤: 
Reflections collected 5067720993
Independent reflections 7,334[(int) = 0.038]5673[(int) = 0.093]
Reflections observed () 36771534
Refinement method Full-matrix least-squares on Full-matrix least-squares on
Data/restraints/parameters 7,334/1/4135673/1/413
Goodness-of-fit on 1.000.567
Final indices , , = 0.155
indices (all data) , ,
Weighting scheme /[()  + 0.0537P)2 + 0.8426P]/[() + 0.2000P)2  +  0.0000P]
Largest diff. peak and hole 0.13 and −0.17Å−30.17 and −0.15Å−3

; b.