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Conformational control through co-operative nonconventional C—H…N hydrogen bonds
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2021-07-26 , DOI: 10.1107/s2053229621007427 Eric Bosch 1 , Nathan P Bowling 2 , Shalisa M Oburn 1
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2021-07-26 , DOI: 10.1107/s2053229621007427 Eric Bosch 1 , Nathan P Bowling 2 , Shalisa M Oburn 1
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We report the design, synthesis, and crystal structure of a conjugated aryleneethynyl molecule, 2-(2-{4,5-dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine, C30H17F3N2O2, that adopts a planar rhombus conformation in the solid state. The molecule crystallizes in the space group P
, with Z = 2, and features two intramolecular sp2-C—H…N hydrogen bonds that co-operatively hold the arylethynyl molecule in a rhombus conformation. The H atoms are activated towards hydrogen bonding since they are situated on a trifluorophenyl ring and the H…N distances are 2.470 (16) and 2.646 (16) Å, with C—H…N angles of 161.7 (2) and 164.7 (2)°, respectively. Molecular electrostatic potential calculations support the formation of C—H…N hydrogen bonds to the trifluorophenyl moiety. Hirshfeld surface analysis identifies a self-complementary C—H…O dimeric interaction between adjacent 1,2-dimethoxybenzene segments that is shown to be common in structures containing that moiety.
中文翻译：
通过合作的非常规 C-H…N 氢键进行构象控制
我们报告了共轭亚芳基乙炔基分子 2-(2-{4,5-二甲氧基-2-[2-(2,3,4-三氟苯基)乙炔基]苯基}乙炔基)-6 的设计、合成和晶体结构-[2-(pyridin-2-yl)ethynyl]吡啶，C 30 H 17 F 3 N 2 O 2，在固态时采用平面菱形构象。分子在空间群P 中结晶，Z = 2，并具有两个分子内sp 2-C-H…N 氢键，共同将芳基乙炔分子保持在菱形构象中。由于 H 原子位于三氟苯环上并且 H…N 距离为 2.470 (16) 和 2.646 (16) Å，C—H…N 角为 161.7 (2) 和 164.7 (2 )°，分别。分子静电势计算支持与三氟苯基部分形成 C-H…N 氢键。Hirshfeld 表面分析确定了相邻 1,2-二甲氧基苯链段之间的自互补 C-H…O 二聚体相互作用，这在包含该部分的结构中很常见。
更新日期：2021-08-05
, with Z = 2, and features two intramolecular sp2-C—H…N hydrogen bonds that co-operatively hold the arylethynyl molecule in a rhombus conformation. The H atoms are activated towards hydrogen bonding since they are situated on a trifluorophenyl ring and the H…N distances are 2.470 (16) and 2.646 (16) Å, with C—H…N angles of 161.7 (2) and 164.7 (2)°, respectively. Molecular electrostatic potential calculations support the formation of C—H…N hydrogen bonds to the trifluorophenyl moiety. Hirshfeld surface analysis identifies a self-complementary C—H…O dimeric interaction between adjacent 1,2-dimethoxybenzene segments that is shown to be common in structures containing that moiety.
中文翻译：
通过合作的非常规 C-H…N 氢键进行构象控制
我们报告了共轭亚芳基乙炔基分子 2-(2-{4,5-二甲氧基-2-[2-(2,3,4-三氟苯基)乙炔基]苯基}乙炔基)-6 的设计、合成和晶体结构-[2-(pyridin-2-yl)ethynyl]吡啶，C 30 H 17 F 3 N 2 O 2，在固态时采用平面菱形构象。分子在空间群P 中结晶
，Z = 2，并具有两个分子内sp 2-C-H…N 氢键，共同将芳基乙炔分子保持在菱形构象中。由于 H 原子位于三氟苯环上并且 H…N 距离为 2.470 (16) 和 2.646 (16) Å，C—H…N 角为 161.7 (2) 和 164.7 (2 )°，分别。分子静电势计算支持与三氟苯基部分形成 C-H…N 氢键。Hirshfeld 表面分析确定了相邻 1,2-二甲氧基苯链段之间的自互补 C-H…O 二聚体相互作用，这在包含该部分的结构中很常见。
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