(E)-1-[4-(Hexyloxy)phenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

Abstract

In the title compound, C21H24O3, the enone moiety adopts an s-cis conformation and the dihedral angle between the benzene rings is 12.89 (6)°. The hex­yloxy tail adopts an extended conformation. In the crystal, inversion dimers are linked by pairs of O—H⋯O hydrogen bonds and pairs of C—H⋯O inter­actions, forming two R 2 2(7) and one R 2 2(10) loops. The dimers are then arranged into sheets lying parallel to (201) and weak C—H⋯π inter­actions consolidate the packing.

Estimating temperature-dependent anisotropic hydrogen displacements with the invariom database and a new segmented rigid-body analysis program

“…hb6948 (Fadzillah et al, 2012) 0.0272 0.0278 +0.007 0.73 100 zj2091 (Matos et al, 2012) 0.0300 0.0307 +0.007 0.83 100 eg3095 (Tutughamiarso et al, 2012) 0.0298 0.0301 +0.003 0.82 173 dt3014 (de Sousa et al, 2012) 0.0533 0.0536 +0.003 0.80 173 yp3017 (Sonar et al, 2012) 0.0529 0.0532 +0.003 0.83 90 fg3251 (Sowa et al, 2012) 0.0580 0.0582 +0.002 0.81 100 bt5991 (Khalaji et al, 2012) 0.0228 0.0230 +0.002 0.88 120 sh5011 (Madsen et al, 2003) 0.0182 0.0182 +0.000 0.41 122 bi3042 (Liu et al, 2012) 0.0474 0.0472 -0.002 0.73 153 fg3250 (Smith & Wermuth, 2012) 0.0316 0.0314 -0.002 0.81 293 fa3263 (Pé rez et al, 2012) 0.0441 0.0430 -0.011 0.77 293 fg3262 (Helliwell et al, 2012) 0.0308 0.0280 -0.028 0.81 accurate estimates of the lattice vibrations, and H-ADPs appear unreasonable large. On the other hand, when the measurement temperature is low and the refined ADPs are reasonable, the model including the estimated ADPs fits the measured data better, therefore also providing a useful indicator of data quality in the low-order region.…”