Acta crystallographica. Section C, Crystal structure communications最新文献_第7页

Absolute configuration determination of the anti-head-to-head photocyclodimer of anthracene-2-carboxylic acid through cocrystallization with L-prolinol. 用l -脯氨醇共结晶法测定2-蒽-羧酸反头对头光环二聚体的绝对构型。

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/S0108270113028461

Yuko Kawanami, Hidekazu Tanaka, Jun-ichi Mizoguchi, Nobuko Kanehisa, Gaku Fukuhara, Masaki Nishijima, Tadashi Mori, Yoshihisa Inoue

引用次数: 3

The purine-carboxylate-containing coordination polymer poly[[μ4-1-(2-carboxylatoethyl)-6-oxo-6,9-dihydro-1H-purin-9-ido]zinc(II)]. 含嘌呤-羧酸配位聚合物聚[μ4-1-(2-羧酸乙酯)-6-氧-6,9-二氢- 1h -嘌呤-9-ido]锌(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/S0108270113025614

Wen-Juan Ma, Guo-Ting Li

引用次数: 0

Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid. (+)-6-氨基青霉素酸的晶体结构和包封能计算。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-24 DOI: 10.1107/S0108270113025924

Sofiane Saouane, Gernot Buth, Francesca P A Fabbiani

{"title":"Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid.","authors":"Sofiane Saouane, Gernot Buth, Francesca P A Fabbiani","doi":"10.1107/S0108270113025924","DOIUrl":"https://doi.org/10.1107/S0108270113025924","url":null,"abstract":"The X-ray single-crystal structure of (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, commonly known as (+)-6-aminopenicillanic acid (C8H12N2O3S) and a precursor of a variety of semi-synthetic penicillins, has been determined from synchrotron data at 150 K. The structure represents an ordered zwitterion and the crystals are nonmerohedrally twinned. The crystal structure is composed of a three-dimensional network built by three charge-assisted hydrogen bonds between the ammonium and carboxylate groups. The complementary analysis of the crystal packing by the PIXEL method brings to light the nature and ranking of the energetically most stabilizing intermolecular interaction energies. In accordance with the zwitterionic nature of the structure, PIXEL lattice energy calculations confirm the predominance of the Coulombic term (-379.1 kJ mol(-1)) ahead of the polarization (-141.4 kJ mol(-1)), dispersion (-133.7 kJ mol(-1)) and repulsion (266.3 kJ mol(-1)) contributions. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1238-42"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113025924","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833524","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: 3

Structural and docking studies of potent ethionamide boosters. 强效乙硫酰胺助推器的结构与对接研究。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-24 DOI: 10.1107/S0108270113028126

Natalie J Tatum, Baptiste Villemagne, Nicolas Willand, Benoit Deprez, John W Liebeschuetz, Alain R Baulard, Ehmke Pohl

{"title":"Structural and docking studies of potent ethionamide boosters.","authors":"Natalie J Tatum, Baptiste Villemagne, Nicolas Willand, Benoit Deprez, John W Liebeschuetz, Alain R Baulard, Ehmke Pohl","doi":"10.1107/S0108270113028126","DOIUrl":"https://doi.org/10.1107/S0108270113028126","url":null,"abstract":"Tuberculosis remains the second only to HIV as the leading cause of death by infectious disease worldwide, and was responsible for 1.4 million deaths globally in 2011. One of the essential drugs of the second-line antitubercular regimen is the prodrug ethionamide, introduced in the 1960s. Ethionamide is primarily used in cases of multi-drug resistant (MDR) and extensively drug resistant (XDR) TB due to severe adverse side effects. As a prodrug, ethionamide is bioactivated by EthA, a mono-oxygenase whose activity is repressed by EthR, a member of the TetR family of regulators. Previous studies have established that inhibition of EthR improves ethionamide potency. We report here the crystal structures of three EthR inhibitors at 0.8 Å resolution (3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile (BDM31343), 4,4,4-trifluoro-1-{4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butanone (BDM41325) and 5,5,5-trifluoro-1-{4-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentanone (BDM41907)), and the docking studies undertaken to investigate possible binding modes. The results revealed two distinct orientations of the three compounds in the binding channel, a direct consequence of the promiscuous nature of the largely lipophilic binding site. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1243-50"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113028126","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31834521","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: 11

A dense hydrogen-bonding network and an unusually large packing index in triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate. 三水合(2,4-二氧基-1,2,3,4-四氢嘧啶-5-羧基)钕(III)的致密氢键网络和异常大的堆积指数。

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/S0108270113027881

Ana María Atria, Maria Teresa Garland, Ricardo Baggio

引用次数: 1

3,4-Dihydroxy-1,6-bis(4-methoxyphenyl)hexa-2,4-diene-1,6-dione, its 4-methylphenyl analogue, and a potassium salt of 2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid. 3,4-二羟基-1,6-二(4-甲氧基苯基)六-2,4-二烯-1,6-二酮，它的4-甲基苯基类似物，和2-羟基-4-(4-甲氧基苯基)-4-氧丁-2-烯酸的钾盐。

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/S0108270113025973

Luke Nye, Mark M Turnbull, Jan L Wikaira

{"title":"3,4-Dihydroxy-1,6-bis(4-methoxyphenyl)hexa-2,4-diene-1,6-dione, its 4-methylphenyl analogue, and a potassium salt of 2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.","authors":"Luke Nye, Mark M Turnbull, Jan L Wikaira","doi":"10.1107/S0108270113025973","DOIUrl":"https://doi.org/10.1107/S0108270113025973","url":null,"abstract":"Reaction of 4-methoxyacetophenone with diethyl oxalate under basic conditions produced 3,4-dihydroxy-1,6-bis(4-methoxyphenyl)hexa-2,4-diene-1,6-dione, C20H18O6, (1). The molecules lie across a crystallographic inversion centre and intramolecular hydrogen bonding, similar to acetylacetone, is observed, confirming that the molecule is in the di-enol-dione tautomeric form. Additional O-H...O hydrogen bonds link the molecules into chains parallel to the b axis. The structure is compared with that of redetermined 4-methylphenyl compound 3,4-dihydroxy-1,6-bis(4-methylphenyl)hexa-2,4-diene-1,6-dione, C20H18O4, (2), which crystallizes in a similar fashion. The salt, catena-poly[[μ2-2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoato-κ(3)O(1),O(2):O(4)][μ2-2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid-κ(2)O(1):O(4)]potassium], [K(C11H9O5)(C11H10O5)]n, (3), was isolated as a by-product of the synthesis of (1). The two organic species are linked by a strong hydrogen bond between the carboxylic acid and carboxylate groups. They are further stabilized and linked into a double-chain structure via the seven-coordinate potassium ion. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1317-21"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113025973","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833408","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: 0

A novel one-dimensional tubular cadmium(II) coordination polymer based on 5-(carboxylatomethoxy)benzene-1,3-dicarboxylate containing 4-aminopyridinium ions. 基于含4-氨基吡啶离子的5-(羧基甲氧基)苯-1,3-二羧酸酯的新型一维管状镉配位聚合物。

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/S0108270113026292

Peng Wang, Ying Zhao, Yong Chen, Xiao-Yan Kou

引用次数: 2

Bis(4-methylanilinium) and bis(4-iodoanilinium) pentamolybdates from laboratory X-ray powder data and total energy minimization. 来自实验室x射线粉末数据和总能量最小化的双(4-甲基苯胺)和双(4-碘苯胺)五钼酸盐。

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/S010827011302845X

Marcin Oszajca, Lubomír Smrčok, Wiesław Lasocha

{"title":"Bis(4-methylanilinium) and bis(4-iodoanilinium) pentamolybdates from laboratory X-ray powder data and total energy minimization.","authors":"Marcin Oszajca, Lubomír Smrčok, Wiesław Lasocha","doi":"10.1107/S010827011302845X","DOIUrl":"https://doi.org/10.1107/S010827011302845X","url":null,"abstract":"The crystal structures of poly[bis(4-methylanilinium) [tetra-μ3-oxido-hexa-μ2-oxido-hexaoxidopentamolybdenum(VI)]], {(C7H10N)2[Mo5O16]}n, (I), and poly[bis(4-iodoanilinium) [tetra-μ3-oxido-hexa-μ2-oxido-hexaoxidopentamolybdenum(VI)]], {(C6H7IN)2[Mo5O16]}n, (II), were determined from laboratory X-ray powder diffraction data using the direct-space parallel-tempering approach and refined by total energy minimization in the solid state. Both compounds adopt layered structures, in which layers of the inorganic {[Mo5O16](2-)}n polyanion alternate with layers of the organoammonium cations parallel to the (100) plane. The asymmetric units contain three Mo atoms (one situated on a twofold axis, Wyckoff position 4e), eight O atoms and one organic cation. Despite the fact that the structure determinations are based on powder diffraction data, due to the total energy minimization approach applied the Mo-O bond lengths can formally be assigned to one of the three groups, reflecting different types of O-atom placement within the polyanion. The cations form relatively strong N-H...O hydrogen bonds, anchoring one end of the organic molecules to both terminal and shared O atoms. The interactions involving the opposite end of the benzene rings are much weaker and include C-H...O and C-H...π bonds in (I) and an I...O halogen bond in (II). Mutual rotation of the benzene rings in both structures leads to the formation of a C-H...H-C dihydrogen bond, with H-atom separations of 1.95 Å in (I) and 2.12 Å in (II). Differential scanning calorimetry measurements show that the interactions between the inorganic and organic layers are stronger in (I) than in (II). ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1367-72"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S010827011302845X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31832698","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: 3

A new polymorph of N-(6-methylpyridin-2-yl)mesitylenesulfonamide. N-(6-甲基吡啶-2-基)亚甲基磺酰胺的一种新多晶型。

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/S0108270113025936

Fangfang Pan, Ulli Englert

引用次数: 2

Methanesulfonic acid salt forms of carbamazepine and 10,11-dihydrocarbamazepine. 卡马西平和10,11-二氢卡马西平的甲磺酸盐形式。

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/S010827011302859X

Alex R Eberlin, Mark D Eddleston, Christopher S Frampton

引用次数: 6