The crystal structure of (2 RS , 3 RS )-1-(4-chlorophenyl)-4,4-dimethyl-2-(1 H -1,2,4-triazol-1-yl)pentan-3-ol ethanol solvate, C 17 H 26 ClN 3 O 2

Jie Li; Qi Li; Xiaoyan Pei

doi:10.1515/ncrs-2026-0342

September 2, 2026Zeitschrift für Kristallographie - New Crystal StructuresOpen Access

The crystal structure of (2 RS , 3 RS )-1-(4-chlorophenyl)-4,4-dimethyl-2-(1 H -1,2,4-triazol-1-yl)pentan-3-ol ethanol solvate, C 17 H 26 ClN 3 O 2

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Key Points

To determine and characterize the three-dimensional crystal structure of the ethanol solvate of (2RS,3RS)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol.
Single-crystal X-ray diffraction was performed at 296(2) K to obtain diffraction data and solve the atomic arrangement.
Structural refinement was completed against F² to determine space group symmetry and unit cell metrics.
The compound crystallizes in the monoclinic space group P2₁/n with unit cell parameters a = 5.8997(12) Å, b = 34.802(7) Å, c = 9.0090(18) Å, and β = 91.105(4)°.
The unit cell volume is V = 1849.4(6) Å³ with Z = 4 formula units per unit cell.
Final refinement converged with residual factors of R_gt(F) = 0.0483 and wR_ref(F²) = 0.1167.

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Implication

Crystallographic analysis reveals the monoclinic molecular structure of a triazole-derived ethanol solvate, highlighting its specific solid-state packing geometry.

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Li et al. (2026) studied this question.

synapsesocial.com/papers/6a993653636c6408cfa7f69e https://doi.org/10.1515/ncrs-2026-0342

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The crystal structure of (2 RS , 3 RS )-1-(4-chlorophenyl)-4,4-dimethyl-2-(1 H -1,2,4-triazol-1-yl)pentan-3-ol ethanol solvate, C 17 H 26 ClN 3 O 2

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The crystal structure of (2 RS , 3 RS )-1-(4-chlorophenyl)-4,4-dimethyl-2-(1 H -1,2,4-triazol-1-yl)pentan-3-ol ethanol solvate, C 17 H 26 ClN 3 O 2

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