Hagar T. Salama, Mamdouh A. Abu-Zaied, Rasha A. Azzam, Ali M. S. Hebishy, Galal H. Elgemeie, Peter G. Jones
{"title":"2-氨基-4-(3-异丁基-1-苯基- 1h -吡唑-4-基)-7,7-二甲基-5-氧-5,6,7,8-四氢-4- h -铬-3-碳腈的合成与晶体结构","authors":"Hagar T. Salama, Mamdouh A. Abu-Zaied, Rasha A. Azzam, Ali M. S. Hebishy, Galal H. Elgemeie, Peter G. Jones","doi":"10.1107/S2056989026006973","DOIUrl":null,"url":null,"abstract":"<div><div>The title compound, C<sub>25</sub>H<sub>28</sub>N<sub>4</sub>O<sub>2</sub>, crystallizes in space group <em>P</em>1 with <em>Z</em> = 4. The two independent molecules are related by the approximate translation (<em>x</em> + 1, <em>y</em> + 1, <em>z</em>), but differ in the orientation of the phenyl substituent. Crystals are non-merohedrally twinned by a 180° rotation about <strong>c</strong>*. In the modified chromene ring systems, the two formal double bonds are the shortest C—C bonds. The oxo ring displays a flattened boat conformation, whereas the other ring is approximately a flattened envelope, with the CMe<sub>2</sub> C atom out of the plane. The molecules are connected by classical N—H⋯N<sub>pyrazole</sub> hydrogen bonds to form a ribbon of alternating independent molecules parallel to [110]. The ribbons are joined by weak C<sub>pyrazole</sub>—H⋯N<sub>nitrile</sub> hydrogen bonds to form a layer structure parallel to the <em>ab</em> plane in the region <em>z</em> ≃ 3/4.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 928-932"},"PeriodicalIF":0.5000,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis and crystal structure of 2-amino-4-(3-isobutyl-1-phenyl-1H-pyrazol-4-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile\",\"authors\":\"Hagar T. Salama, Mamdouh A. Abu-Zaied, Rasha A. Azzam, Ali M. S. Hebishy, Galal H. Elgemeie, Peter G. Jones\",\"doi\":\"10.1107/S2056989026006973\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The title compound, C<sub>25</sub>H<sub>28</sub>N<sub>4</sub>O<sub>2</sub>, crystallizes in space group <em>P</em>1 with <em>Z</em> = 4. The two independent molecules are related by the approximate translation (<em>x</em> + 1, <em>y</em> + 1, <em>z</em>), but differ in the orientation of the phenyl substituent. Crystals are non-merohedrally twinned by a 180° rotation about <strong>c</strong>*. In the modified chromene ring systems, the two formal double bonds are the shortest C—C bonds. The oxo ring displays a flattened boat conformation, whereas the other ring is approximately a flattened envelope, with the CMe<sub>2</sub> C atom out of the plane. The molecules are connected by classical N—H⋯N<sub>pyrazole</sub> hydrogen bonds to form a ribbon of alternating independent molecules parallel to [110]. The ribbons are joined by weak C<sub>pyrazole</sub>—H⋯N<sub>nitrile</sub> hydrogen bonds to form a layer structure parallel to the <em>ab</em> plane in the region <em>z</em> ≃ 3/4.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"82 8\",\"pages\":\"Pages 928-932\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2026-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989026001805\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2026/8/12 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989026001805","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2026/8/12 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0
摘要
标题化合物C25H28N4O2在Z = 4的P1空间群中结晶。这两个独立的分子通过近似平移(x + 1, y + 1, z)联系在一起,但在苯基取代基的取向上不同。晶体是非单面孪晶,绕c*旋转180°。在改性铬环体系中,两个形式双键是最短的碳碳键。氧环呈扁平的船形,而另一个环则近似为扁平的包络,cme2c原子在平面外。分子之间通过经典的N-H⋯Npyrazole氢键连接,形成平行于[110]的交替独立分子带。带由弱的吡唑- h⋯腈氢键连接,在z≃3/4区域形成平行于ab平面的层状结构。
Synthesis and crystal structure of 2-amino-4-(3-isobutyl-1-phenyl-1H-pyrazol-4-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
The title compound, C25H28N4O2, crystallizes in space group P1 with Z = 4. The two independent molecules are related by the approximate translation (x + 1, y + 1, z), but differ in the orientation of the phenyl substituent. Crystals are non-merohedrally twinned by a 180° rotation about c*. In the modified chromene ring systems, the two formal double bonds are the shortest C—C bonds. The oxo ring displays a flattened boat conformation, whereas the other ring is approximately a flattened envelope, with the CMe2 C atom out of the plane. The molecules are connected by classical N—H⋯Npyrazole hydrogen bonds to form a ribbon of alternating independent molecules parallel to [110]. The ribbons are joined by weak Cpyrazole—H⋯Nnitrile hydrogen bonds to form a layer structure parallel to the ab plane in the region z ≃ 3/4.
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.