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N-(1-烯丙基-1H-吲唑-5-基)-4-甲氧基苯磺酰胺半水合物

N-(1-Allyl-1H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide hemihydrate.

作者信息

Chicha Hakima, Rakib El Mostapha, Geffken Detlef, Saadi Mohamed, El Ammari Lahcen

机构信息

Laboratoire de Chimie Organique et Analytique, Université Sultan Moulay Slimane, Faculté des Sciences et Techniques, Béni-Mellal, BP 523, Morocco.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Sep 28;69(Pt 10):o1589-90. doi: 10.1107/S1600536813025543. eCollection 2013.

Abstract

In the title compound, C17H17N3O3 (.)0.5H2O, the indazole system makes a dihedral angle of 46.19 (8)° with the plane through the benzene ring and is nearly perpendicular to the allyl group, as indicated by the dihedral angle of 81.2 (3)°. In the crystal, the water mol-ecule, disordered over two sites related by an inversion center, forms O-H⋯N bridges between indazole N atoms of two sulfonamide mol-ecules. It is also connected via N-H⋯O inter-action to the third sulfonamide mol-ecule; however, due to the water mol-ecule disorder, only every second mol-ecule of sulfonamide participates in this inter-action. This missing inter-action results in a slight disorder of the sulfonamide S,O and N atoms which are split over two sites with half occupancy. With the help of C-H⋯O hydrogen bonds, the mol-ecules are further connected into a three-dimensional network.

摘要

在标题化合物C17H17N3O3·0.5H2O中,吲唑环系与通过苯环的平面形成46.19 (8)°的二面角,并且如81.2 (3)°的二面角所示,几乎垂直于烯丙基。在晶体中,通过对称中心相关的两个位置无序分布的水分子,在两个磺酰胺分子的吲唑氮原子之间形成O—H⋯N桥。它还通过N—H⋯O相互作用与第三个磺酰胺分子相连;然而,由于水分子的无序性,只有每隔一个磺酰胺分子参与这种相互作用。这种缺失的相互作用导致磺酰胺的S、O和N原子出现轻微无序,它们以半占据率分布在两个位置上。借助C—H⋯O氢键,分子进一步连接成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ddea/3790445/f99cfae2e967/e-69-o1589-fig1.jpg

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