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4-（二甲基氨基）苯甲酰肼

4-(Di-methyl-amino)-benzohydrazide.

作者信息

Kelley Steven P, Mossine Valeri V, Mawhinney Thomas P

机构信息

Department of Chemistry, University of Missouri, Columbia, MO 65211, USA.

Department of Biochemistry, University of Missouri, Columbia, MO 65211, USA.

出版信息

IUCrdata. 2020 Oct 9;5(Pt 10):x201310. doi: 10.1107/S2414314620013103. eCollection 2020 Oct.

DOI:10.1107/S2414314620013103
PMID:36339022
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9462160/
Abstract

The title compound, CHNO, crystallizes in the monoclinic space group 2/ and all non-hydrogen atoms are within 0.1 Å of the mol-ecular mean plane. In the crystal, the hydrogen-bonding pattern results in [001] chains built up from fused (6) and (10) rings; the former consists of N-H⋯N bonds and the latter N-H⋯O bonds. Electrostatic and dispersion forces are major contributors to the lattice energy, which was estimated by DFT calculations to be -215.7 kJ mol.

摘要

标题化合物CHNO以单斜空间群2/结晶，所有非氢原子都在分子平均平面的0.1 Å范围内。在晶体中，氢键模式形成了由稠合的(6)和(10)环构成的[001]链；前者由N-H⋯N键组成，后者由N-H⋯O键组成。静电和色散力是晶格能的主要贡献因素，通过DFT计算估计晶格能为-215.7 kJ mol。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/4069dac14603/x-05-x201310-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/4863f34a0ac7/x-05-x201310-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/58a8d1ddddb1/x-05-x201310-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/b0db73ca7513/x-05-x201310-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/4069dac14603/x-05-x201310-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/4863f34a0ac7/x-05-x201310-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/58a8d1ddddb1/x-05-x201310-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/b0db73ca7513/x-05-x201310-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cc9e/9462160/4069dac14603/x-05-x201310-fig4.jpg

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