Molecular and crystal structure characteristics of 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride and 2-phenyliminohexahydro-1,3-thiazepine
نویسندگان
چکیده
The current research includes the synthesis and crystallographic characterization of 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride (HPAT) 2-phenyliminohexa- hydro-1,3-thiazepine (PIT) compounds. 2-Phenylaminotetrahydro-1,3-thiazepine hydro-chloride was synthesized by cyclization 1-(4-hydroxybutyl)-3-phenylthiourea in an acidic condition. second compound, 2-phenyliminohexahydro-1,3-thiazepine, obtained neutralizing with sodium hydrocarbonate. Both compounds were characterized single-crystal X-ray diffraction method. Crystal data for C11H17N2OClS (HPAT): orthorhombic, space group P212121 (no. 19), a = 4.97183(14) Å, b 15.1169(4) c 17.7376(5) V 1333.14(6) Å3, Z 4, μ(CuKα) 3.859 mm-1, Dcalc 1.299 g/cm3, 9243 reflections measured (7.684° ≤ 2Θ 152.042°), 2749 unique (Rint 0.0314, Rsigma 0.0255) which used all calculations. final R1 0.0351 (I > 2σ(I)) wR2 0.0911 (all data). C11H14N2S (PIT): monoclinic, P21/n 14), 9.6303(9) 9.8938(6) 11.5627(9) β 103.419(8)°, 1071.62(14) 2.357 1.279 3938 (10.798° 152.328°), 2172 0.0288, 0.0330) that 0.0431 0.1219 asymmetric unit HPAT contains one protonated amine, chlorine anion, water molecule. Chlorine anion molecules play role bridge chain formation along a- b-axis through H-bonds N-H hydrogen atoms. Furthermore, Hirshfeld surface analyses are performed to determine nature intermolecular contacts stabilizing crystal structures 2-phenyliminohexahydro-1,3-thiazepine.
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ژورنال
عنوان ژورنال: European Journal of Chemistry
سال: 2023
ISSN: ['2153-2249', '2153-2257']
DOI: https://doi.org/10.5155/eurjchem.14.1.9-15.2345