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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Spontaneous resolution and crystal structure of (2S)-2-(3-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one; crystal structure of rac-2-(4-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one
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Spontaneous resolution and crystal structure of (2S)-2-(3-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one; crystal structure of rac-2-(4-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one

机译：（2S）-2-（3-硝基苯基）-3-苯基-2,3,5,6-四氢-4H-1,3-噻嗪-4-酮的自发拆分和晶体结构; rac-2-（4-硝基苯基）-3-苯基-2,3,5,6-四氢-4H-1,3-噻嗪-4-酮的晶体结构

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The crystal structures of isomeric rac-2-(4-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one (C16H14N2O3S) (1) and (2S)-2-(3-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one (C16H14N2O3S) (2) are reported here. While 1 crystallizes in a centrosymmetric space group, the crystal of 2 chosen for data collection has mol­ecules only with (2S) chirality. This is the result of spontaneous resolution during crystallization, as the synthesis produces a racemic mixture. A crystal with (2R) mol­ecules was also found in the same crystallization vial (structure factors available). The six-membered thia­zine ring in both 1 and 2 displays an envelope conformation with the S atom forming the flap. The aryl rings in both structures adopt an approximate V shape with angles between their planes of 46.97 (14)° in 1 and 58.37 (10)° in 2. In both structures, the mol­ecules form layers in the ab plane. Within such a layer in 1, one of the O atoms of the nitro­phenyl group accepts a C—H⋯O hydrogen bond from the CH group at position 5 of the thia­zine ring of a mol­ecule of opposite chirality, forming chains along the a-axis direction. Each of the thia­zine rings also participate in C—H⋯O bonds with the same carbon atom as above, resulting in chains along the b-axis direction, albeit of monochiral type. Adjacent layers are consolidated along the c-axis direction by pairs of parallel hydrogen bonds (C—H⋯O type) between the nitro­phenyl groups of enanti­omers. In 2, the two C—H⋯O hydrogen bonds contribute to chain formation along the b-axis direction. Weak edge-to-face inter­actions between the aryl groups of neighbouring mol­ecules in 1, and C—H⋯π inter­actions between a thia­zine ring CH group and a phenyl group of a neighboring mol­ecule in 2 are also observed.
机译：异构体rac-2-（4-硝基苯基）-3-苯基-2,3,5,6-四氢-4H-1,3-噻嗪-4-酮（C16H14N2O3S）（1）和（2S）的晶体结构此处报道了-2-（3-硝基苯基）-3-苯基-2,3,5,6-四氢-4H-1,3-噻嗪-4-酮（C16H14N2O3S）（2）。虽然1在中心对称空间群中结晶，但选择用于数据收集的2的晶体具有仅具有（2S）手性的分子。这是结晶过程中自发拆分的结果，因为合成过程会生成外消旋混合物。在同一结晶瓶中也发现了具有（2R）分子的晶体（可用结构因子）。 1和2中的六元噻嗪环均显示出一个包膜构象，其中S原子形成了襟翼。两种结构中的芳基环均呈近似V形，其平面之间的夹角为1中的46.97（14）°和2中的58.37（10）°。在两种结构中，分子均在ab平面中形成层。在这样的1层中，硝基苯基的O原子之一在相反的手性分子的噻嗪环的5位上从CH基团接受CHH氢键，形成沿a轴的链方向。每个噻嗪环也与上述相同的碳原子一起参与CH键，即使是单手性的，也沿b轴方向形成链。相邻的层通过对映异构体的硝基苯基之间的成对的平行氢键（CH = O型）沿c轴方向固结。在图2中，两个CHOH氢键有助于沿b轴方向的链形成。还观察到在1中相邻分子的芳基之间的弱的面对面相互作用以及在2中噻嗪环CH基团与相邻分子的苯基之间的CH 4相互作用。

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