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<p>Three new 2,6-dimethylanilinium salts of 2-naphthalenesulfonate, 2-chloro-4-nitrobenzoate, and hydrogen dibenzoyl-L-tartarate were acquired by mixing the respective components at room temperature (RT). All isolated as the single-crystals by the slow solvent volatilization technique. The characterization was conducted through the single crystal X-ray diffraction, IR and elemental analysis (EA), their melting points were also gauged. The synthons in the salts were illucidated. Significant non-covalent interactions were calculated by means of the Hirshfeld surface analysis for understanding the noncovalent interactions which stabilized the crystal packings. Compound <b>1</b> adopts the monoclinic, space group <i>P</i>2<sub>1</sub>/<i>c</i>, with a = 13.5040(14) Å, b = 5.8541(6) Å, c = 22.450(2) Å, <i>β</i> = 106.021(3)°, V = 1705.8(3) Å<sup>3</sup>, <i>Z</i> = 4. Compound <b>2</b> belongs to the triclinic, space group <i>P</i>ī, with a = 7.1123(7) Å, b = 8.3750(8) Å, c = 13.6298(11) Å, α = 95.6350(10)°, <i>β</i> = 99.354(2)°, γ = 97.6250(10)°, V = 788.01(13) Å<sup>3</sup>, <i>Z</i> = 2. Compound <b>3</b> crystallizes in the monoclinic, space group <i>P</i> 2<sub>1</sub>, with a = 7.8923(8) Å, b = 24.818(3) Å, c = 13.2206(16) Å, <i>β</i> = 104.727(3)°, V = 2504.5(5) Å<sup>3</sup>, <i>Z</i> = 4. For <b>3</b> only one carboxyl was ionized to get the hydrogen carboxylate salt, different from <b>1</b>–<b>2</b>. All supramolecular architectures of <b>1</b>–<b>3</b> involve the N–H···O hydrogen bonds. The other noncovalent interactions (CH<sub>3</sub>-CH/CH-CH, CH<sub>3</sub>-O/CH-O, CH<sub>3</sub>···Cl, CH<sub>3</sub>-π, O-π and O-C) in the crystal packings were also ascertained. These weak interactions combined, the salts displayed 2D-3D framework structures.</p> Graphical abstract <p>The crystal structures of 3 salts assembled by dma, 2-naphthalenesulfonic acid, 2-chloro-4-nitrobenzoic acid, and dibenzoyl-L-tartaric acid are chiefly stabilized through the traditional Hbonds in combination with the CH3-CH/CH-CH, CH3-O/CH-O, CH3-S, CH3···Cl, CH3-π, O-π and O-C contacts, building the ultimate 2D-3D appearances.</p>

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Crystallographic Feature, Synthon Investigation and Hirshfeld Surface Analysis of the Salts from 2,6-Dimethylanilinium Ion, 2-Naphthalenesulfonate, 2-Chloro-4-Nitrobenzoate, and Hydrogen Dibenzoyl-L-Tartarate Constructed by Classical H-Bonds and Some Noncovalent Interactions

  • 期刊论文

  • 发表日期：

    2025年11月22日

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  • Rui Gao,
  • Qinlu He,
  • Zhaozhi Li,
  • Yangling Ji,
  • Shouwen Jin,
  • Daqi Wang

摘要

Three new 2,6-dimethylanilinium salts of 2-naphthalenesulfonate, 2-chloro-4-nitrobenzoate, and hydrogen dibenzoyl-L-tartarate were acquired by mixing the respective components at room temperature (RT). All isolated as the single-crystals by the slow solvent volatilization technique. The characterization was conducted through the single crystal X-ray diffraction, IR and elemental analysis (EA), their melting points were also gauged. The synthons in the salts were illucidated. Significant non-covalent interactions were calculated by means of the Hirshfeld surface analysis for understanding the noncovalent interactions which stabilized the crystal packings. Compound 1 adopts the monoclinic, space group P21/c, with a = 13.5040(14) Å, b = 5.8541(6) Å, c = 22.450(2) Å, β = 106.021(3)°, V = 1705.8(3) Å3, Z = 4. Compound 2 belongs to the triclinic, space group Pī, with a = 7.1123(7) Å, b = 8.3750(8) Å, c = 13.6298(11) Å, α = 95.6350(10)°, β = 99.354(2)°, γ = 97.6250(10)°, V = 788.01(13) Å3, Z = 2. Compound 3 crystallizes in the monoclinic, space group P 21, with a = 7.8923(8) Å, b = 24.818(3) Å, c = 13.2206(16) Å, β = 104.727(3)°, V = 2504.5(5) Å3, Z = 4. For 3 only one carboxyl was ionized to get the hydrogen carboxylate salt, different from 1–2. All supramolecular architectures of 1–3 involve the N–H···O hydrogen bonds. The other noncovalent interactions (CH3-CH/CH-CH, CH3-O/CH-O, CH3···Cl, CH3-π, O-π and O-C) in the crystal packings were also ascertained. These weak interactions combined, the salts displayed 2D-3D framework structures.

Graphical abstract

The crystal structures of 3 salts assembled by dma, 2-naphthalenesulfonic acid, 2-chloro-4-nitrobenzoic acid, and dibenzoyl-L-tartaric acid are chiefly stabilized through the traditional Hbonds in combination with the CH3-CH/CH-CH, CH3-O/CH-O, CH3-S, CH3···Cl, CH3-π, O-π and O-C contacts, building the ultimate 2D-3D appearances.