Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter-molecular inter-action energies and energy frameworks of 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1H-pyrazolo-[3,4-d]pyrimidine.

Hirshfeld 表面的晶体结构测定和分析 ，晶体空隙 ，1 - 苄基 - 4 - （ 甲基 - 硫丹 - 基 ） - 3a 的分子间相互作用能和能骨架 ，7a - 二氢 - 1H - 吡唑并 - [3, 4 - d] 嘧啶。

• 发表时间: 2024 Jun 1
• 来源期刊: Acta Crystallogr E Crystallogr Commun
• DOI: 10.1107/S2056989024005954
• PMID: 38974154
• 文章类型: Journal Article
• 作者列表: Mustaphi NEH,Chlouchi A,El Hafi M,Mague JT,Hökelek T,El Monfalouti H,Haoudi A,Mazzah A

关键词: C—H⋯π(ring) inter­action; crystal structure; hydrogen bond; pyrazolo­pyrimidine; sulfide

Abstract

The pyrazolo-pyrimidine moiety in the title mol-ecule, C13H12N4S, is planar with the methyl-sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the mol-ecule an approximate L shape. In the crystal, C-H⋯π(ring) inter-actions and C-H⋯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π-π inter-actions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.

摘要

标题mol-ecule中的吡唑并嘧啶部分，C13H12N4S,甲基硫基取代基基本上位于同一平面。苄基从该平面旋转了73.64（6）°，使摩尔当量近似为L形。在水晶里,C-H_π（环）相互作用和C-H_S氢键形成沿a轴延伸的管。此外，平行苯环之间存在π-π相互作用，质心到质心距离为3.8418（12）。晶体结构的Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自HhuH（47.0％），H^N/N^H(17.6%)和H^C/C^H(17.0%)相互作用。晶体空隙的体积和自由空间的百分比计算为76.45Δ3和6.39％，表明晶体堆积中没有大的空腔。静电的评估，分散和总能量框架表明，晶体结构的内聚力受分散能量贡献的支配。