{"title":"2-E-((4-羟基苯基)二氮烯基)苯甲酸的结构和超分子组织分析","authors":"Dileep C.S. , Sahana D. , Lohith T.N. , Bienfait Kabuyaya Isamura , Sridhar M.A. , Jahnavi V. , Sandhya Rani N.","doi":"10.1016/j.cdc.2023.101058","DOIUrl":null,"url":null,"abstract":"<div><p>Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":null,"pages":null},"PeriodicalIF":2.2180,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Analyses of the structure and supramolecular organisation of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid\",\"authors\":\"Dileep C.S. , Sahana D. , Lohith T.N. , Bienfait Kabuyaya Isamura , Sridhar M.A. , Jahnavi V. , Sandhya Rani N.\",\"doi\":\"10.1016/j.cdc.2023.101058\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).</p></div>\",\"PeriodicalId\":269,\"journal\":{\"name\":\"Chemical Data Collections\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2180,\"publicationDate\":\"2023-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Data Collections\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2405830023000691\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Data Collections","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405830023000691","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
Analyses of the structure and supramolecular organisation of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid
Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).
期刊介绍:
Chemical Data Collections (CDC) provides a publication outlet for the increasing need to make research material and data easy to share and re-use. Publication of research data with CDC will allow scientists to: -Make their data easy to find and access -Benefit from the fast publication process -Contribute to proper data citation and attribution -Publish their intermediate and null/negative results -Receive recognition for the work that does not fit traditional article format. The research data will be published as ''data articles'' that support fast and easy submission and quick peer-review processes. Data articles introduced by CDC are short self-contained publications about research materials and data. They must provide the scientific context of the described work and contain the following elements: a title, list of authors (plus affiliations), abstract, keywords, graphical abstract, metadata table, main text and at least three references. The journal welcomes submissions focusing on (but not limited to) the following categories of research output: spectral data, syntheses, crystallographic data, computational simulations, molecular dynamics and models, physicochemical data, etc.