Planar versus non-planar: The important role of weak C—H⋯O hydrogen bonds in the crystal structure of 5-methyl­salicyl­aldehyde

Baisch U.; Scicluna M.C.; N#228; ther C.; Vella-Zarb L.

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Planar versus non-planar: The important role of weak C—H⋯O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde

机译：平面与非平面：弱CH 3 O氢键在5-甲基水杨醛的晶体结构中的重要作用

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The crystal structure of 5-methylsalicylaldehyde (5-MSA; systematic name 2-hydroxy-5-methylbenzaldehyde), C8H8O2, was discovered to be a textbook example of the drastic structural changes caused by just a few weak C—H⋯O interactions due to the additional methylation of the aromatic ring compared to salicylaldehyde SA. This weak intermolecular hydrogen bonding is observed between aromatic or methyl carbon donor atoms and hydroxyl or aldehyde acceptor oxygen atoms with d(D⋯A) = 3.4801 (18) and 3.499 (11) Å. The molecule shows a distorted geometry of the aromatic ring with elongated bonds in the vicinity of substituted aldehyde and hydroxyl carbon atoms. The methyl hydrogen atoms are disordered over two sets of sites with occupancies of 0.69 (2) and 0.31 (2).

机译：发现5-甲基水杨醛（5-MSA;系统名称2-羟基-5-甲基苯甲醛）C8H8O2的晶体结构是仅因少量弱CH-H⋯O相互作用引起的剧烈结构变化的教科书示例与水杨醛SA相比，芳环的甲基化程度更高。在芳族或甲基碳供体原子与羟基或醛受体氧原子之间观察到这种弱的分子间氢键，其d（D⋯A）= 3.4801（18）和3.499（11）Å。该分子显示出芳族环的扭曲的几何形状，该芳族环在取代的醛和羟基碳原子附近具有伸长的键。甲基氢原子在两组位点上无序排列，占有率为0.69 0.6（2）和0.31（2）。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2017年第2期|共4页
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Baisch U.; Scicluna M.C.; N#228; ther C.; Vella-Zarb L.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTURE5-MSAORGANICSALICYLIC ACIDHYDROGEN BONDS;

机译：晶体结构5-甲基水杨酸氢键;

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1. Planar versus non-planar: The important role of weak C—H⋯O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde [J] . Baisch U., Scicluna M.C., N#228, Acta Crystallographica Section E: Crystallographic Communications . 2017,第2期

机译：平面与非平面：弱CH 3 O氢键在5-甲基水杨醛的晶体结构中的重要作用
2. The crystal structure of (E)-2-ethyl-N-(4-nitrobenzylidene)aniline: three-dimensional supramolecular assembly mediated by C—H⋯O hydrogen bonds and nitro⋯π(arene) interactions [J] . Girisha M., Sagar B.K., Yathirajan H.S., Acta Crystallographica Section E: Crystallographic Communications . 2018,第8期

机译：（E）-2-乙基-N-（4-硝基亚苄基）苯胺的晶体结构：C-H⋯O氢键和硝基⋯π（arene）相互作用介导的三维超分子组装
3. Binary charge-transfer complexes using pyromellitic acid dianhydride featuring C—H⋯O hydrogen bonds [J] . Hill T.N., Lemmerer A. Acta Crystallographica Section E: Crystallographic Communications . 2018,第12期

机译：使用均苯四酸二酐具有C–H⋯O氢键的二元电荷转移络合物
4. Intra- and intermolecular THz deformation modes in biomolecular crystals: The role of hydrogen bonds [C] . Quantum Electronics and Laser Science Conference;Conference on Lasers and Electro-Optics . 2006

机译：生物分子晶体和分子间THz变形模式：氢键的作用
5. THE CRYSTAL STRUCTURES OF FERROELECTRIC NH_4H(CICH_2COO)_2 AND ITS RELATIONSHIP ON THE ISOTOPE EFFECT OF THE HYDROGEN BOND [D] . Ichikawa, Mizuhiko -1

机译：NH_4H（CICH_2COO）_2铁电晶体的晶体结构及其与氢键同位素效应的关系
6. Planar versus non-planar: The important role of weak C—H⋯O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde [O] . Ulrich Baisch, Marie Christine Scicluna, Christian Näther, 2017

机译：平面与非平面：弱CHHO氢键在5-甲基水杨醛的晶体结构中的重要作用
7. Planar versus non-planar: The important role of weak C—H...O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde [O] . Ulrich Baisch, Marie Christine Scicluna, Christian Näther, 2017

机译：平面与非平面：弱C-H ... O氢键在5-甲基水杨醛晶体结构中的重要作用
8. Polyaniline versus Polyacetylene, or, Rings versus Bonds and the Role of Barriersand Crystallinity [R] . Epstein, A. J., MacDiarmid, A. G. 1990

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Planar versus non-planar: The important role of weak C—H⋯O hydrogen bonds in the crystal structure of 5-methyl­salicyl­aldehyde

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Planar versus non-planar: The important role of weak C—H⋯O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde