Crystal structure of triethylammonium 3,5-dihydroxybenzoate, [C6H16N][C7H5O4] Crystal structure of triethylammonium 3,5-dihydroxybenzoate, [C6H16N][C7H5O4]

Abstract

C 13 H 21 NO 4 ,orthorhombic, Pbca (no. 61), a =13.904(2) Å, b =14.221(2) Å, c =14.621(1) Å, V =2891.1 Å 3 , Z =8, Source of materialThetriethylamine was added slowly to amixture of zirconocene dichloride (Cp 2 ZrCl 2 )( 146 mg, 0.5 mmol) and 3,5-dihydroxybenzoic acid (154 mg,1 .1 mmol) dissolved in acetonitrile (15 mL). The reaction mixture was first stirred for 10 min at room temperature under anaerobic conditions and then transferred to a Teflon-lined reactor and sealed.The reactor was heatedto81°C and kept for 1d, then cooled to room temperature. The colorless block-shaped crystals were obtained for single-crystal X-ray diffraction experiment. DiscussionIn the title crystal structure, each asymmetric unit contains a3,5-dihydroxybenzoate anion, which transfers ap roton to triethylamine to form the three-dimensional network structure. The crystal structure of triethylammonium benzoate salt is similar to that of its analogue salicylic salts [1,2]. Among the complex intermolecular interactions [3,4], the most important hydrogen bonding is N1-H1×××O2 (bond length 2.744 (2) .I na ddition, the hydrogen bonds O4-H4D×××O2 and O3-H3B×××O1 (bond lengths 2.58(2) Åa nd 2.68(2) Åand bond angles 163.25°and 162.4°, respectively) are another important force to stabilize the crystal structure [5].