Acta crystallographica. Section C, Crystal structure communications最新文献_第6页

MYb(BH4)4 (M = K, Na) from laboratory X-ray powder data. 实验室x射线粉末数据中的MYb(BH4)4 (M = K, Na)。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-19 DOI: 10.1107/S0108270113027145

Wojciech Wegner, Tomasz Jaroń, Wojciech Grochala

引用次数: 14

A two-dimensional network containing an -Mn-O-C-O-Mn- chain: poly[diaqua[1,2-bis(pyridin-4-yl)ethylene][μ3-3-carboxy-5-(carboxylatomethoxy)benzoato]manganese(II)]. 含有- mn - o- c - o- mn -链的二维网络:聚[双水[1,2-双(吡啶-4-基)乙烯][μ3-3-羧基-5-(羧基甲氧基)苯甲酸]锰(II)]。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-05 DOI: 10.1107/S0108270113025377

Yong-Qian Lei, Guan-Hua Wang

引用次数: 0

A 1:2 cocrystal of genistein with isonicotinamide: crystal structure and Hirshfeld surface analysis. 染料木黄酮与异烟酰胺的1:2共晶:晶体结构及赫氏表面分析。

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/S0108270113029545

Michał Sowa, Katarzyna Slepokura, Ewa Matczak-Jon

引用次数: 25

Three new pseudopolymorphs of 6-aminouracil. 6-氨基尿嘧啶三个新的假多态性。

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/S0108270113028874

Valeska Gerhardt, Michael Bolte

引用次数: 1

A fivefold interpenetrating diamondoid framework constructed by flexible dipyridyl and dicarboxylate ligands. 一种由柔性二吡啶和二羧酸配体构成的五重互穿类金刚石结构。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-09 DOI: 10.1107/S0108270113027182

Jun-Feng Wang, Wen-Jing Guo, Fan-Zheng Deng

{"title":"A fivefold interpenetrating diamondoid framework constructed by flexible dipyridyl and dicarboxylate ligands.","authors":"Jun-Feng Wang, Wen-Jing Guo, Fan-Zheng Deng","doi":"10.1107/S0108270113027182","DOIUrl":"https://doi.org/10.1107/S0108270113027182","url":null,"abstract":"A novel three-dimensional Cd(II) complex, poly[aqua{μ2-1,4-bis[2-(pyridin-4-yl)ethenyl]benzene-κ(2)N:N'}[μ4-2,2'-(1,4-phenylene)diacetato-κ(4)O,O':O'',O''']cadmium(II)], [Cd(C10H8O4)(C20H16N2)(H2O)]n, has been prepared by hydrothermal assembly of Cd(NO3)2·4H2O, 1,4-bis[2-(pyridin-4-yl)ethenyl]benzene (1,4-bpeb) and 2,2'-(1,4-phenylene)diacetic acid (1,4-H2pda). Each Cd(II) centre is located on a twofold axis in a distorted pentagonal bipyramidal coordination environment formed by one O atom from a water molecule, which lies on the same twofold axis, four O atoms from two different 1,4-pda ligands and two N atoms from two different 1,4-bpeb ligands. The Cd(II) centres are bridged by the 1,4-bpeb and 1,4-pda ligands, which lie across centres of inversion. The three-dimensional net can be regarded as a diamondoid network by treating the Cd(II) atoms as nodes and the 1,4-bpeb and 1,4-pda ligands as linkers. The single net leaves voids that are filled by mutual interpenetration of four independent equivalent frameworks in a fivefold interpenetrating architecture. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1328-31"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113027182","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations. 二水合头孢拉定和二水合头孢氯的DFT-D计算结构。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-19 DOI: 10.1107/S0108270113026863

Jacco van de Streek, Jukka Rantanen, Andrew D Bond

{"title":"Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations.","authors":"Jacco van de Streek, Jukka Rantanen, Andrew D Bond","doi":"10.1107/S0108270113026863","DOIUrl":"https://doi.org/10.1107/S0108270113026863","url":null,"abstract":"The crystal structure of cefradine dihydrate, C16H19N3O4S·2H2O, is considered in the pharmaceutical sciences to be the epitome of an isolated-site hydrate. The structure from single-crystal X-ray data was described in 1976, but atomic coordinates were not published. The atomic coordinates are determined here by combining the information available from the published single-crystal data with a dispersion-corrected density functional theory (DFT-D) method that has been validated to reproduce molecular crystal structures very accurately. Additional proof for the correctness of the structure comes from comparison with cefaclor dihydrate, C15H14ClN3O4S·2H2O, which is isomorphous and for which more complete single-crystal data are available. H-atom positions have not previously been published for either compound. The DFT-D calculations confirm that both cefradine and cefaclor are present in the zwitterionic form in the two dihydrate structures. A potential ambiguity concerning the orientation of the cyclohexadienyl ring in cefradine dihydrate is also clarified, and on the basis of the calculated energies it is shown that disorder should not be expected at room temperature. The DFT-D methods can be applied to recover full structural data in cases where only partial information is available, and where it may not be possible or desirable to obtain new experimental data. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1229-33"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113026863","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 8

Preparation and structural analysis of (±)-threo-ritalinic acid. (±)-三苯胺酸的制备及结构分析。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-19 DOI: 10.1107/S010827011302595X

Sara Wyss, Irmgard A Werner, W Bernd Schweizer, Simon M Ametamey, Selena Milicevic Sephton

引用次数: 2

Different Zn(II) cation coordination geometries in di-μ-acetato-bis{2-chloro-6-[(pyridine-2-ylmethylimino)methyl]phenol}dizinc(II) chloroform monosolvate. 二μ-乙酸乙酯-双{2-氯-6-[(吡啶-2-基甲基)甲基]苯酚}二锌(II)氯仿单溶剂中不同Zn(II)阳离子配位几何

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-12 DOI: 10.1107/S0108270113027212

Young-Inn Kim, Jin Young Lee, Young-Kwang Song, Sung Kwon Kang

引用次数: 3

A complementary experimental and computational study of loxapine succinate and its monohydrate. 琥珀酸洛沙平及其一水化合物的互补实验与计算研究。

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/S0108270113029363

Rajni M Bhardwaj, Blair F Johnston, Iain D H Oswald, Alastair J Florence

{"title":"A complementary experimental and computational study of loxapine succinate and its monohydrate.","authors":"Rajni M Bhardwaj, Blair F Johnston, Iain D H Oswald, Alastair J Florence","doi":"10.1107/S0108270113029363","DOIUrl":"https://doi.org/10.1107/S0108270113029363","url":null,"abstract":"The crystal structures of loxapine succinate [systematic name: 4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium 3-carboxypropanoate], C18H19ClN3O(+)·C4H5O4(-), and loxapine succinate monohydrate {systematic name: bis[4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium] succinate succinic acid dihydrate}, 2C18H19ClN3O(+)·C4H4O4(2-)·C4H6O4·2H2O, have been determined using X-ray powder diffraction and single-crystal X-ray diffraction, respectively. Fixed cell geometry optimization calculations using density functional theory confirmed that the global optimum powder diffraction derived structure also matches an energy minimum structure. The energy calculations proved to be an effective tool in locating the positions of the H atoms reliably and verifying the salt configuration of the structure determined from powder data. Crystal packing analysis of these structures revealed that the loxapine succinate structure is based on chains of protonated loxapine molecules while the monohydrate contains dispersion stabilized centrosymmetric dimers. Incorporation of water molecules within the crystal lattice significantly alters the molecular packing and protonation state of the succinic acid. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1273-8"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113029363","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31834525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

Utilizing proton transfer to produce molecular salts in bromanilic acid substituted-pyridine molecular complexes - predictable synthons? 利用质子转移生产溴苯甲酸取代吡啶分子络合物中的分子盐-可预测的合成子?

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/S0108270113029533

Lynne H Thomas, Martin S Adam, Andrew O'Neill, Chick C Wilson

{"title":"Utilizing proton transfer to produce molecular salts in bromanilic acid substituted-pyridine molecular complexes - predictable synthons?","authors":"Lynne H Thomas, Martin S Adam, Andrew O'Neill, Chick C Wilson","doi":"10.1107/S0108270113029533","DOIUrl":"https://doi.org/10.1107/S0108270113029533","url":null,"abstract":"Controlled introduction of proton transfer into the design of a series of molecular complexes is described, delivering the systematic production of ionic molecular complexes (molecular salts). The controlled production of molecular salts has relevance as a potential strategy in the design of pharmaceutical materials. In nine molecular complexes consisting of bromanilic acid with the N-heterocyclic compounds 2-, 3- and 4-picoline [bis(2/3/4-methylpyridinium) 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate, 2C6H8N(+)·C6Br2O4(2-)], 2,3-, 2,4-, 2,5- and 3,5-lutidine [2,3/2,4/2,5/3,5-dimethylpyridinium 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate, C7H10N(+)·C6HBr2O4(-)], and 3-bromo-4-methylpyridine [3-bromo-4-methylpyridinium 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate, C6H7BrN(+)·C6HBr2O4(-)] and 2-bromo-3-methylpyridine [2-bromo-3-methylpyridine-2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione (1/1), C6H6BrN·C6H2Br2O4], proton transfer occurs readily between the bromanilic acid molecule and the N heteroatom of the pyridine ring, in all cases producing a charge-assisted bifurcated N-H...O hydrogen bond. This reinforces the value of this motif as a design tool in the crystal engineering of such complexes. The protonation state (and stoichiometry) significantly affect the supramolecular synthons obtained, but 1:2 stoichiometries reliably give rise to PBP synthons and 1:1 stoichiometries to PBBP synthons (where P indicates a methylpyridine co-molecule and B a bromanilic acid molecule). The influence of halogen interactions on the wider crystal packing is also discussed, with C-H...Br and Br...O interactions the most prevalent; only one Br...Br interaction is found. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1279-88"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113029533","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31834526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 10