Table 2 Crystal data and experimental details for compound 10a
From: Synthesis and characterization of new aromatic esters based on 4,16-pregnadiene-6,20-dione skeleton
Empirical formula | C29 H34 O5 |
Formula weight | 462.56 |
Temperature | 296(2) K |
Wavelength | 0.71073 Å |
Crystal system, space group | Monoclinic, P2(1) |
Unit cell dimensions | a = 10.9972(10) Å α = 90° |
b = 7.4244(7) Å β = 108.7520(10)° | |
c = 15.8025(15) Å γ = 90° | |
Volume | 1221.7(2) Å3 |
Z, Calculated density | 2, 1.257 Mg/m3 |
Absorption coefficient | 0.085 mm-1 |
F(000) | 496 |
Crystal size | 0.12 × 0.10 × 0.08 mm |
θ range for data collection | 2.72 <θ < 24.99° |
Reflections collected/unique | 10638/4269 [R (int) = 0.0219] |
Absorption correction | Semi-empirical from equivalents |
Max. and min. transmission | 0.9933 and 0.9899 |
Refinement method | Full-matrix least-squares on F2 |
Data/restraints/parameters | 4269/1/311 |
Goodness-of-fit on F2 | 0.999 |
Final R indices [I > 2σ (I)] | R1 = 0.0377, wR2 = 0.0884 |
R indices (all data) | R1 = 0.0492, wR2 = 0.0958 |
Absolute structure parameter | 0.1(11) |
Largest diff. peak and hole | 0.167 and --0.140 eÅ-3 |