N. Dupont, C. Barbey, E. Pfund, T. Lequeux, A. Navaza
{"title":"N-(2,2-二氟-2-膦乙烷乙基)天冬氨酸环己基铵盐的晶体结构:一种二氟化N-(膦乙酰基)- L -天冬氨酸(PALA)硫代类似物","authors":"N. Dupont, C. Barbey, E. Pfund, T. Lequeux, A. Navaza","doi":"10.2116/ANALSCIX.24.X293","DOIUrl":null,"url":null,"abstract":"The title compound, a cyclohexylammonium salt of N-(2,2-difluoro-2-phosphonoethanethioyl)aspartate, {(C6H4F2NO7PS)4-. 4[(C6H11-NH3)+]} crystallizes in the triclinic space group P1 with the following cell parameters: a = 11.335(2)A, b = 12.849(3)A, c = 14.353(3)A, α = 83.14(3)°, β = 86.75(3)°, γ = 84.81(3)°, V = 2064.7(7)A3, Z = 1 and Dx = 1.184 g cm-3. The structure was refined to a final R value of 0.0745 for 5790 reflections [I>2σ(I)]. This structure consists of two anionic N-(2,2-difluoro-2-phophonoethanethioyl)aspartate moieties and eight cationic cyclohexylammonium entities; among them, three are disordered. In addition, one water and one ethanol molecules are present. X-ray analysis shows that it possesses a sandwich-type layer structure, consisting of mutually stacking polar layers with an important hydrogen-bonding network and hydrophobic layers consisting of disordered cyclohexyl parts of cationic moieties.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"95 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Crystal Structure of a Cyclohexylammonium Salt of the N-(2,2-Difluoro-2-phosphonoethanethioyl)aspartate: A Difluorinated N-(Phosphonoacetyl)- L -aspartate (PALA) Thio Analogue\",\"authors\":\"N. Dupont, C. Barbey, E. Pfund, T. Lequeux, A. Navaza\",\"doi\":\"10.2116/ANALSCIX.24.X293\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The title compound, a cyclohexylammonium salt of N-(2,2-difluoro-2-phosphonoethanethioyl)aspartate, {(C6H4F2NO7PS)4-. 4[(C6H11-NH3)+]} crystallizes in the triclinic space group P1 with the following cell parameters: a = 11.335(2)A, b = 12.849(3)A, c = 14.353(3)A, α = 83.14(3)°, β = 86.75(3)°, γ = 84.81(3)°, V = 2064.7(7)A3, Z = 1 and Dx = 1.184 g cm-3. The structure was refined to a final R value of 0.0745 for 5790 reflections [I>2σ(I)]. This structure consists of two anionic N-(2,2-difluoro-2-phophonoethanethioyl)aspartate moieties and eight cationic cyclohexylammonium entities; among them, three are disordered. In addition, one water and one ethanol molecules are present. X-ray analysis shows that it possesses a sandwich-type layer structure, consisting of mutually stacking polar layers with an important hydrogen-bonding network and hydrophobic layers consisting of disordered cyclohexyl parts of cationic moieties.\",\"PeriodicalId\":7796,\"journal\":{\"name\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"volume\":\"95 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2008-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2116/ANALSCIX.24.X293\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Sciences: X-ray Structure Analysis Online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2116/ANALSCIX.24.X293","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
摘要
标题化合物,N-(2,2-二氟-2-膦乙烷乙基)天冬氨酸的环己基铵盐,{(C6H4F2NO7PS)4-。4[(C6H11-NH3)+]}在三斜空间群P1中结晶,晶胞参数为:a = 11.335(2) a, b = 12.849(3) a, c = 14.353(3) a, α = 83.14(3)°,β = 86.75(3)°,γ = 84.81(3)°,V = 2064.7(7)A3, Z = 1, Dx = 1.184 g cm-3。对于5790次反射,该结构的最终R值为0.0745 [I>2σ(I)]。该结构由两个阴离子N-(2,2-二氟-2-乙烯-乙硫基)天冬氨酸基团和八个阳离子环己基铵实体组成;其中,有三个是无序的。另外,还有一个水分子和一个乙醇分子。x射线分析表明,它具有三明治型层结构,由具有重要氢键网络的相互堆叠的极性层和由阳离子部分的无序环己基部分组成的疏水层组成。
Crystal Structure of a Cyclohexylammonium Salt of the N-(2,2-Difluoro-2-phosphonoethanethioyl)aspartate: A Difluorinated N-(Phosphonoacetyl)- L -aspartate (PALA) Thio Analogue
The title compound, a cyclohexylammonium salt of N-(2,2-difluoro-2-phosphonoethanethioyl)aspartate, {(C6H4F2NO7PS)4-. 4[(C6H11-NH3)+]} crystallizes in the triclinic space group P1 with the following cell parameters: a = 11.335(2)A, b = 12.849(3)A, c = 14.353(3)A, α = 83.14(3)°, β = 86.75(3)°, γ = 84.81(3)°, V = 2064.7(7)A3, Z = 1 and Dx = 1.184 g cm-3. The structure was refined to a final R value of 0.0745 for 5790 reflections [I>2σ(I)]. This structure consists of two anionic N-(2,2-difluoro-2-phophonoethanethioyl)aspartate moieties and eight cationic cyclohexylammonium entities; among them, three are disordered. In addition, one water and one ethanol molecules are present. X-ray analysis shows that it possesses a sandwich-type layer structure, consisting of mutually stacking polar layers with an important hydrogen-bonding network and hydrophobic layers consisting of disordered cyclohexyl parts of cationic moieties.