Structure of o-anisic acid

Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study

“…It is noteworthy that these compounds easily form mixed supramolecular liquid crystals induced by hydrogen bonding which have a much wider mesophase range than their individual components [4][5]. For all the isomers of methoxybenzoic acid molecular and crystal structures have been determined by X-ray diffraction method [2,6]. The investigated compounds form dimeric molecules with a moderately strong intermolecular hydrogen bonds.…”

1,4-Dimethoxy-2-naphthoic Acid

“…However, the remaining methoxyl group plane C1--O1--C11 makes a dihedral angle of 85.8 (2) ° with the core plane. While the orthomethoxyl group in the structure of ortho-methoxybenzoic acid is coplanar with the benzene ring (Parvez, 1987), the nearly perpendicular arrangement of the core plane and that of the ortho-methoxyl group in the title molecule is dictated by steric effects involving C8 and H8 from the unsubstituted ring, interactions which are not present in ortho-methoxybenzoic acid. Specifically, in the title structure, the Cll...C8oseparation, even though C11 lies al~proximately 1.16 A out of the core plane, is 3.443 (3) A and thus is only slightly larger than the Bondi (1964) radius sum.…”

Extent and Mechanism of Solvation and Partitioning of Isomers of Substituted Benzoic Acids: A Thermodynamic Study in the Solid State and in Solution

“…Therefore, we tried to compare crystal lattice energies obtained by ab-initio calculations with the experimental values. The calculation was carried out starting from X-ray diffraction data for 2-OMe-BA (refcode FUFBOX) 12 and 4-OMe-BA (refcode ANISIC01), 13 with geometry optimisation of the conformational state of the molecules in the respective crystal lattice. Unfortunately, the crystal structure for 3-OMe-BA has not yet been solved and it is therefore not possible to compare all three isomers.…”