Crystal structures and Hirshfeld surfaces of four meth­oxy­benzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns

Gomes L.R.; Souza M.V.N. de; Da Costa C.F.; Wardell J.L.; Low J.N.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns

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Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns

机译：四种甲氧基苯甲醛肟衍生物2-MeO-XC6H3C = NOH（X = H和2-，3-和4-MeO）的晶体结构和Hirshfeld表面：不同的构型和氢键模式

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The crystal structures of four (E)-methoxybenzaldehyde oxime derivatives, namely (2-methoxybenzaldehyde oxime, 1, 2,3-dimethoxybenzaldehyde oxime, 2, 4-dimethoxybenzaldehyde oxime, 3, and 2,5-dimethoxybenzaldehyde oxime, 4, are discussed. The arrangements of the 2-methoxy group and the H atom of the oxime unit are s-cis in compounds 1–3, but in both independent molecules of compound 4, the arrangements are s-trans. There is also a difference in the conformation of the two molecules in 4, involving the orientations of the 2- and 5-methoxy groups. The primary intermolecular O—H(oxime)⋯O(hydroxy) hydrogen bonds generate C(3) chains in 1 and 2. In contrast, in compound 3, the O—H(oxime)⋯O(hydroxy) hydrogen bonds generate symmetric R22(6) dimers. A more complex dimer is generated in 4 from the O—H(oxime)⋯O(hydroxy) and C—H(2-methoxy)⋯O(hydroxy) hydrogen bonds. In all cases, further interactions, C—H⋯O and C—H⋯π or π–π, generate three-dimensional arrays. Hirshfeld surface and fingerprint analyses are discussed.

机译：讨论了四种（E）-甲氧基苯甲醛肟衍生物的晶体结构，即（2-甲氧基苯甲醛肟，1、2,3-二甲氧基苯甲醛肟，2、4-二甲氧基苯甲醛肟3和3,2,5-二甲氧基苯甲醛肟4，在化合物1-3中，肟基的2-甲氧基基团和H原子的排列是s-顺式，但是在化合物4的两个独立分子中，排列都是s-反式。两个分子在4中的构象，涉及2-和5-甲氧基的取向，主要的分子间OH（肟）⋯O（羟基）氢键在1和2中生成C（3）链。，在化合物3中，OH（肟）⋯O（羟基）氢键生成对称的R22（6）二聚体;在4中，OH（肟）⋯O（羟基）和C生成更复杂的二聚体-H（2-甲氧基）⋯O（羟基）氢键。在所有情况下，进一步的相互作用，CH-O和CH-π或π-π，都会生成三维阵列。讨论了面部和指纹分析。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2018年第11期|共8页
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Gomes L.R.; Souza M.V.N. de; Da Costa C.F.; Wardell J.L.; Low J.N.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTUREOXIME DERIVATIVEHYDROGEN BONDING;

机译：晶体结构毒理氢键;

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机译：四种甲氧基苯甲醛肟衍生物2-MeO-XC6H3C = NOH（X = H以及2-3-和4-MeO）的晶体结构和Hirshfeld表面：不同的构型和氢键模式
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Crystal structures and Hirshfeld surfaces of four meth­oxy­benzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns

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Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns