利用粉末衍射数据求解药物晶体结构的基本原理。

IF 0.8 4区化学 Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-31 DOI:10.1107/S0108270113028643

Kenneth Shankland, Mark J Spillman, Elena A Kabova, David S Edgeley, Norman Shankland

{"title":"利用粉末衍射数据求解药物晶体结构的基本原理。","authors":"Kenneth Shankland, Mark J Spillman, Elena A Kabova, David S Edgeley, Norman Shankland","doi":"10.1107/S0108270113028643","DOIUrl":null,"url":null,"abstract":"Solving pharmaceutical crystal structures from powder diffraction data is discussed in terms of the methodologies that have been applied and the complexity of the structures that have been solved. The principles underlying these methodologies are summarized and representative examples of polymorph, solvate, salt and cocrystal structure solutions are provided, together with examples of some particularly challenging structure determinations. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":null,"pages":null},"PeriodicalIF":0.8000,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113028643","citationCount":"23","resultStr":"{\"title\":\"The principles underlying the use of powder diffraction data in solving pharmaceutical crystal structures.\",\"authors\":\"Kenneth Shankland, Mark J Spillman, Elena A Kabova, David S Edgeley, Norman Shankland\",\"doi\":\"10.1107/S0108270113028643\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Solving pharmaceutical crystal structures from powder diffraction data is discussed in terms of the methodologies that have been applied and the complexity of the structures that have been solved. The principles underlying these methodologies are summarized and representative examples of polymorph, solvate, salt and cocrystal structure solutions are provided, together with examples of some particularly challenging structure determinations. \",\"PeriodicalId\":7368,\"journal\":{\"name\":\"Acta crystallographica. Section C, Crystal structure communications\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2013-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1107/S0108270113028643\",\"citationCount\":\"23\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta crystallographica. Section C, Crystal structure communications\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1107/S0108270113028643\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2013/10/31 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica. Section C, Crystal structure communications","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S0108270113028643","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2013/10/31 0:00:00","PubModel":"Epub","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 23

摘要

从粉末衍射数据求解药物晶体结构的方法和所解结构的复杂性等方面进行了讨论。总结了这些方法的基本原理，并提供了多晶、溶剂化物、盐和共晶结构溶液的代表性示例，以及一些特别具有挑战性的结构确定示例。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

The principles underlying the use of powder diffraction data in solving pharmaceutical crystal structures.

Solving pharmaceutical crystal structures from powder diffraction data is discussed in terms of the methodologies that have been applied and the complexity of the structures that have been solved. The principles underlying these methodologies are summarized and representative examples of polymorph, solvate, salt and cocrystal structure solutions are provided, together with examples of some particularly challenging structure determinations.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Acta crystallographica. Section C, Crystal structure communications 化学-晶体学

自引率

12.50%

发文量

审稿时长

1 months

期刊介绍： Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.

期刊最新文献

Equilin. (+-)-Tartaric acid. DL-Proline. DL-Alanine. The Etymology of Chemical Names. Tradition and Convenience vs. Rationality in Chemical Nomenclature. By Alexander Senning. De Gruyter, 2019. Hardcover, Pp. xiv+505. Price EUR 149.95, USD 172.99, GBP 136.50. ISBN 978-3-11-061106-9.