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Synthesis and crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate 双顺式-(+)-2-(4-甲氧基苯基)-4-氧-2,3,4,5-四氢-1,5-苯并噻唑-3-草酸酯的合成与晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X113
P. Kumaradhas, A. D. Stephen, K. Nirmala, N. Kalyanam
{"title":"Synthesis and crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate","authors":"P. Kumaradhas, A. D. Stephen, K. Nirmala, N. Kalyanam","doi":"10.2116/ANALSCIX.24.X113","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X113","url":null,"abstract":"The crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate was determined as being orthorhombic, space group P212121, with lattice parameters a = 9.654(6)A, b = 13.256(1)A, c = 25.841(3)A, Z = 4, V = 3307.1(6)A3 and Dcalc = 1.355 Mg m-3. The compound crystallizes with one disordered water molecule. The carbonyl groups in the oxalate bridge are trans oriented, as indicated by the torsion angle [O(20)=C(19)-C(19′)=O(20′)] -151.5(3)°. Both 1,5-benzothiazepine rings in the molecule adopt a similar type of twist boat conformation.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"56 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86420492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Crystal Structure of 3-(4-(Dimethylamino)benzylidene)pentane-2,4-dione 3-(4-(二甲氨基)苄基)戊烷-2,4-二酮的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X285
M. Habibi, K. Barati, Hossein Etedali Habibabadi, R. Harrington, W. Clegg
{"title":"Crystal Structure of 3-(4-(Dimethylamino)benzylidene)pentane-2,4-dione","authors":"M. Habibi, K. Barati, Hossein Etedali Habibabadi, R. Harrington, W. Clegg","doi":"10.2116/ANALSCIX.24.X285","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X285","url":null,"abstract":"The title compound (I), C14H17NO2, was synthesized and the structure was investigated by X-ray crystallography. The compound was obtained by an Aldol condensation, and crystallized in the orthorhombic space group P212121 with cell parameters a = 6.6758(9), b = 11.6866(15), c = 16.348(2)A, V = 1275.4(3)A3 and Z = 4. The crystal structure is stabilized by inter and intramolecular C-H…O hydrogen bonds.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86168460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A New Pentaheterocyclic System: Cyclobuta[4,5]pyrrolo[1,2-a][1,10]phenanthroline 一个新的五杂环系:环丁[4,5]吡咯[1,2- A][1,10]菲罗啉
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X27
F. Dumitrascu, M. Caira, L. Barbu, B. Miu, B. Draghici
{"title":"A New Pentaheterocyclic System: Cyclobuta[4,5]pyrrolo[1,2-a][1,10]phenanthroline","authors":"F. Dumitrascu, M. Caira, L. Barbu, B. Miu, B. Draghici","doi":"10.2116/ANALSCIX.24.X27","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X27","url":null,"abstract":"A derivative of the new heterocyclic system cyclobuta[4,5]pyrrolo[1,2-a][1,10]phenanthroline was obtained by condensation between 2,9-dimethyl-1,10-phenanthroline and dimethyl acetylenedicarboxylate, and its structure was assigned by X-ray analysis. The strained molecular conformation observed for this pentaheterocyclic framework can be attributed to a series of repulsive intramolecular interactions that render both the phenanthroline system and the four-membered ring non-planar.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83309673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal Structure of N,N'-Bis(3,4,5-trimethoxybenzylidene)-ethylenediaminediiodozinc(II) N,N'-双(3,4,5-三甲氧基苄基)-乙二胺二碘化(II)的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X91
A. D. Khalaji, F. Jian, Hailian Xiao, Somayyeh Mojdekanlou
{"title":"Crystal Structure of N,N'-Bis(3,4,5-trimethoxybenzylidene)-ethylenediaminediiodozinc(II)","authors":"A. D. Khalaji, F. Jian, Hailian Xiao, Somayyeh Mojdekanlou","doi":"10.2116/ANALSCIX.24.X91","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X91","url":null,"abstract":"The title complex, [Zn((3,4,5-MeO-ba)2en)I2], has been synthesized and structurally characterized by single crystal X-ray diffraction. The geometry around the zinc atom is a distorted tetrahedron. This structure consists of intermolecular hydrogen bonds of the type C-H…I and C-H…O.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"69 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83333452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Crystal Structure of [Pb(μ3-Nic)2]n, HNic = 4-nicotinic acid [Pb(μ3-Nic)2]n, HNic = 4-烟酸的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X125
G. Shahverdizadeh, S. Masoudian, A. Soudi, A. Morsali, P. Retailleau
{"title":"Crystal Structure of [Pb(μ3-Nic)2]n, HNic = 4-nicotinic acid","authors":"G. Shahverdizadeh, S. Masoudian, A. Soudi, A. Morsali, P. Retailleau","doi":"10.2116/ANALSCIX.24.X125","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X125","url":null,"abstract":"The crystal structure of [Pb(μ3-Nic)2]n, (HNic = 4-nicotinic acid) is orthorhombic, space group Pbcn with a = 16.595(1), b = 10.028(1), c = 14.635(1)A and Z = 2. The crystal structure was solved by direct methods and refined by full-matrix least squares to final values of R1 = 0.0277 and wR2 = 0.0609 with 3553 reflections I >2σ(I). The lead(II) ion in [Pb(μ3-Nic)2]n is eight-coordinate and the direction of the Pb-N and Pb-O bonds shows that the coordination around the lead(II) ion is holodirected.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"63 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78181096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Crystal Structure of Naptalam Naptalam的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X45
Keiichirou Nemoto, Taira Kimino, Y. Mano, I. Fujii
{"title":"Crystal Structure of Naptalam","authors":"Keiichirou Nemoto, Taira Kimino, Y. Mano, I. Fujii","doi":"10.2116/ANALSCIX.24.X45","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X45","url":null,"abstract":"The crystal structure of Naptalam, which is a pre-emergent herbicide, has been determined. A tilted amide group connects two planar moieties, which make a stepwise conformation with a dihedral angle of 3.76(7)° from naphtyl and phenyl groups. The molecules correlated with 21-axis make a dimmer. The crystal structure is stabilized by an infinite-intermolecular hydrogen-bond and π-π interaction.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89471990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal Structure of a Hydrate Complex of Phthalic Acid [phth = o-phthalate] 邻苯二甲酸[phth =邻苯二甲酸酯]水合物配合物的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X95
Jimin Xie, Wu Wen, Ya-wen Xuan
{"title":"Crystal Structure of a Hydrate Complex of Phthalic Acid [phth = o-phthalate]","authors":"Jimin Xie, Wu Wen, Ya-wen Xuan","doi":"10.2116/ANALSCIX.24.X95","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X95","url":null,"abstract":"In an attempt to grow crystals of sodium acid phthalate, the title compound, (phth)2(H2O)3 (1) [phth=phthalate], was obtained which crystallizes in the monoclinic system; space group C2/c, β = 113.65(3)°, V = 1812.9(6)A3, Z = 4, Dc = 1.415 g/cm3, the final R = 0.0781 and wR = 0.2367. O-H groups of phthalate rings form strong hydrogen bonds with lattice water which stabilizes the crystal structure.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"10059 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72560326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Crystal Structure of 6-Bromo-1,2,4-triazin-3,5(2H,4H)-dione 6-溴-1,2,4-三嗪-3,5(2H,4H)-二酮的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X201
L. Hwang, Li-Teh Liu, Yu-Chih Su, Gene-Hsiang Lee
{"title":"Crystal Structure of 6-Bromo-1,2,4-triazin-3,5(2H,4H)-dione","authors":"L. Hwang, Li-Teh Liu, Yu-Chih Su, Gene-Hsiang Lee","doi":"10.2116/ANALSCIX.24.X201","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X201","url":null,"abstract":"The title compound, C3H2BrN3O2, bearing an H2O molecule, crystallizes in the monoclinic space group P21/c with a = 11.3794(7), b = 6.7248(6), c = 8.6383(10)A, β = 98.792(5)°, V = 653.27(10)A3 and Z = 4, resulting in a density, Dcalc, of 2.135 g/cm3. Each 1,2,4-triazine molecule is linked with seven adjacent molecules, including three H2O molecules. The molecules of the title compound are linked by a combination of extensive N-H…O, O-H…O intermolecular hydrogen bonds and N…Br interactions, leading to a continuous wave framework structure. The framework layers are further stabilized by intermolecular short contacts: N…O, C…O and Br…C.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80821705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Crystal Structure and Absolute Configuration of Pendulone 钟摆酮的晶体结构和绝对构型
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X209
Wen-hao Chen, Zhao-yan Ren, Rui Wang, Yan-ping Shi
{"title":"Crystal Structure and Absolute Configuration of Pendulone","authors":"Wen-hao Chen, Zhao-yan Ren, Rui Wang, Yan-ping Shi","doi":"10.2116/ANALSCIX.24.X209","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X209","url":null,"abstract":"The complete structure of the title compound, C17H16O6, isolated from the roots of Oxytropis falcata Bunge, was confirmed unambiguously by a single-crystal X-ray analysis. The absolute configuration was established by circular dichroism (CD). The bond distances and angles are within the expected ranges. The quinone ring is linked to the chroman ring by C(3) at an equatorial position. The crystal structure is also stabilized by intermolecular hydrogen bonds.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80031516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Crystal Structure of a Dinuclear Sodium Complex with a Phenol-based Dinucleating Ligand with Four Methoxyethyl Chelating Arms 具有四甲氧基螯合臂的酚基双核配体双核钠配合物的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X177
Jun Shibayama, H. Sakiyama, M. Yamasaki, Y. Nishida
{"title":"Crystal Structure of a Dinuclear Sodium Complex with a Phenol-based Dinucleating Ligand with Four Methoxyethyl Chelating Arms","authors":"Jun Shibayama, H. Sakiyama, M. Yamasaki, Y. Nishida","doi":"10.2116/ANALSCIX.24.X177","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X177","url":null,"abstract":"A pair of dinucleating ligands, 2,6-bis[bis(2-methoxyethyl)aminomethyl]-4-methylphenolate (bomp-), incorporates two sodium ions to form a dinuclear sodium complex, [Na2(bomp)2] (C42H74N4Na2O10). It crystallizes in the monoclinic space group P21/c with dimensions a = 19.9993(4)A, b = 9.9700(2)A, c = 24.3473(7)A, β = 98.8492(7)°, and V = 4796.89(19)A3 and with Z = 4. The two sodium ions are bridged by two phenoxo oxygen atoms of the bomp ligands to form a bis(μ-phenoxo)-dinuclear sodium(I) core structure. The Na…Na distance is 3.3261(6)A, and each sodium ion has a distorted octahedral geometry.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73540910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
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