Unknown

Dataset Information

0

Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis-[2-meth-oxy-4-(prop-2-en-1-yl)phen-oxy]propane.

ABSTRACT: The asymmetric unit of the title compound, C23H28O4, comprises two half-mol-ecules, with the other half of each mol-ecule being completed by the application of twofold rotation symmetry. The two completed mol-ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol-ecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C-H??(ring) inter-actions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (65.4%), H?C/C?H (21.8%) and H?O/O?H (12.3%) inter-actions. Optimized structures using density functional theory (DFT) at the B3LYP/6-311?G(d,p) level are compared with the experimentally determined mol-ecular structures in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

SUBMITTER: Taia A 

PROVIDER: S-EPMC7057369 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis-[2-meth-oxy-4-(prop-2-en-1-yl)phen-oxy]propane.

Taia Abdelmaoujoud A   Essaber Mohamed M   Hökelek Tuncer T   Aatif Abdeljalil A   Mague Joel T JT   Alsalme Ali A   Al-Zaqri Nabil N  

Acta crystallographica. Section E, Crystallographic communications 20200214 Pt 3

The asymmetric unit of the title compound, C<sub>23</sub>H<sub>28</sub>O<sub>4</sub>, comprises two half-mol-ecules, with the other half of each mol-ecule being completed by the application of twofold rotation symmetry. The two completed mol-ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol-ecule forms chains extending parallel to the <i>b</i> axis with its symmetry-related counterparts through C-H⋯π(ring) inter-actions. Hirshfeld surf  ...[more]

Similar Datasets

Unknown {[2-Methyl-2-(phen-oxy-meth-yl)propane-1,3-di-yl]bis-(-oxy)}di-benzene.
| S-EPMC4011283 | biostudies-literature
Unknown (E)-1-[2-Hy-droxy-4,6-bis-(meth-oxy-meth-oxy)phen-yl]-3-[3-meth-oxy-4-(meth-oxy-meth-oxy)phen-yl]prop-2-en-1-one.
| S-EPMC3247344 | biostudies-literature
Unknown 1,3-Bis(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)-2,2-bis-[(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)meth-yl]propane.
| S-EPMC3629626 | biostudies-literature
Unknown (E)-1-[2-Hy-droxy-4,6-bis-(meth-oxy-meth-oxy)phen-yl]-3-phenyl-prop-2-en-1-one.
| S-EPMC3648248 | biostudies-literature
Unknown 1,4-Bis[2-(prop-1-en-yl)phen-oxy]butane.
| S-EPMC3120590 | biostudies-literature
Unknown 1,3-Bis(2-meth-oxy-phen-yl)thio-urea.
| S-EPMC3247619 | biostudies-literature
Unknown 1,10-Bis[2-(prop-1-en-yl)phen-oxy]deca-ne.
| S-EPMC3274965 | biostudies-literature
Unknown (E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-eth-oxy-3-meth-oxy-phen-yl)prop-2-en-1-one.
| S-EPMC3254469 | biostudies-literature
Unknown (E)-1-{4-[Bis(4-meth-oxy-phen-yl)meth-yl]piperazin-1-yl}-3-(3,4-dieth-oxy-phen-yl)prop-2-en-1-one ethanol disolvate.
| S-EPMC3274991 | biostudies-literature
Unknown Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of 4-[(prop-2-en-1-yl-oxy)meth-yl]-3,6-bis-(pyridin-2-yl)pyridazine.
| S-EPMC6727048 | biostudies-literature