可能的sulindac杂质2-（5-氟-2-甲基- 1h -吲哚-3-基）乙酰腈的晶体结构

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-04-01 DOI:10.1107/S2056989025002622

Wu Yun-Deng , Wan Hui , Xia Yun , Ni Jie , Li Jian , Zhang Hui , Xu Xiang-Yang , Xie Jun

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引用次数: 0

摘要

标题化合物的不对称单元由两个几乎相同构象的分子组成。氰化物基团与相应的前环平面夹角分别为64.09（16）°和64.72（14）°。标题化合物C12H10FN被鉴定为类风湿性关节炎治疗性COX-2抑制剂sulindac的可能的临界降解杂质。单晶x射线分析显示，在不对称单元（Z′= 2）中，有两种构象略有不同的分子，每个分子都含有一个茚环体系。在晶体结构中，通过C-H⋯N相互作用形成的[100]链通过P21/ N对称操作通过进一步的C-H⋯F和C-H⋯π相互作用连接成三周期超分子结构。

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Crystal structure of the possible sulindac impurity 2-(5-fluoro-2-methyl-1H-inden-3-yl)acetonitrile

The asymmetric unit of the title compound consists of two molecules with nearly identical conformations. The angles between the cyanide group and the corresponding indene ring plane are 64.09 (16) and 64.72 (14)°.

The title compound,C₁₂H₁₀FN, was identified as a possible critical degradation impurity of sulindac, a therapeutic COX-2 inhibitor for rheumatoid arthritis. Single-crystal X-ray analysis revealed two conformationally slightly different molecules in the asymmetric unit (Z′ = 2), each containing an indene ring system. In the crystal structure, [100] chains formed through C—H⋯N interactions are connected into a tri-periodic supramolecular structure by further C—H⋯F and C—H⋯π interactions through P2₁/n symmetry operations.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.