Acta crystallographica. Section C, Crystal structure communications最新文献

{"title":"Equilin.","authors":"M. Sawicki, N. Li, D. Ghosh","doi":"10.32388/p7gw5m","DOIUrl":"https://doi.org/10.32388/p7gw5m","url":null,"abstract":"3-Hydroxyestra-1,3,5(10),7-tetraen-17-one, C18H20O2, crystallizes in space group P2(1)2(1)2(1) from ethyl acetate. The planarity of the B ring, and the difference in puckering of the C and D rings from that of estrone, are due to the presence of the C7 = C8 double bond, which may explain its function as an inhibitor of human type 1 17 beta-hydroxysteroid dehydrogenase, instead of being its substrate.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"49 1","pages":"425-7"},"PeriodicalIF":0.8,"publicationDate":"2020-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72867176","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}

{"title":"DL-Alanine.","authors":"M. Subha Nandhini, R. V. Krishnakumar, S. Natarajan","doi":"10.15227/orgsyn.009.0004","DOIUrl":"https://doi.org/10.15227/orgsyn.009.0004","url":null,"abstract":"A determination of the structure of the title compound, C3H7NO2, leads to an accurate description of its molecular dimensions and crystal packing. As in the structure of the L-isomer, the molecules aggregate into alternating layers, each consisting of only one type of isomer. The molecules in each layer are interconnected through head-to-tail sequences generated by a cell translation and a 2(1) screw axis. Adjacent layers are interconnected by head-to-tail sequences generated by a glide plane.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"192 1","pages":"614-5"},"PeriodicalIF":0.8,"publicationDate":"2020-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83070665","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}

{"title":"DL-Proline.","authors":"S. Myung, M. Pink, M. Baik, David E. Clemmer","doi":"10.32388/jkh5yn","DOIUrl":"https://doi.org/10.32388/jkh5yn","url":null,"abstract":"In the structure of DL-proline, C5H9NO2, the molecules are connected via classical intermolecular N-H...O hydrogen bonds involving the amine and carboxyl groups [N...O = 2.7129 (15) and 2.8392 (16) A], and form chains along the b-axis direction and parallel to (-101). The chains are linked into sheets via weak non-classical hydrogen bonds. The conformation of the molecule and its packing are notably different from the monohydrated DL-proline form.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"100 1","pages":"o506-8"},"PeriodicalIF":0.8,"publicationDate":"2020-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76070922","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}

{"title":"(+-)-Tartaric acid.","authors":"P. Luner, Aditya D. Patel, D. Swenson","doi":"10.1021/cen-v037n017.p078","DOIUrl":"https://doi.org/10.1021/cen-v037n017.p078","url":null,"abstract":"(+-)-Tartaric acid, C(4)H(6)O(6), crystallized from ethanol in space group P 1 macro. The structure is characterized by five hydrogen bonds, including the formation of a centrosymmetric carboxylic acid dimer which forms infinite chains along the body diagonal. These chains form sheets via hydrogen bonding between alpha-hydroxyl groups. The sheets are connected through a bifurcated hydrogen bond. Structural comparisons are made with homochiral (2R,3R)-(+)-tartaric acid.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"8 1","pages":"o333-5"},"PeriodicalIF":0.8,"publicationDate":"2020-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73170036","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}

{"title":"The Etymology of Chemical Names. Tradition and Convenience vs. Rationality in Chemical Nomenclature. By Alexander Senning. De Gruyter, 2019. Hardcover, Pp. xiv+505. Price EUR 149.95, USD 172.99, GBP 136.50. ISBN 978-3-11-061106-9.","authors":"M. Hébrant","doi":"10.1107/s2053229620000261","DOIUrl":"https://doi.org/10.1107/s2053229620000261","url":null,"abstract":"","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"38 1","pages":"201-202"},"PeriodicalIF":0.8,"publicationDate":"2020-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75443600","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}

{"title":"Antimony, Gold and Jupiter's Wolf. By Peter Wothers. Oxford University Press, 2019. Hardback, 273 pp. Price GBP 20.00, USD 25.95. ISBN 9780199652723.","authors":"D. Rickard","doi":"10.1107/s205322962000025x","DOIUrl":"https://doi.org/10.1107/s205322962000025x","url":null,"abstract":"","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"12 1","pages":"203-204"},"PeriodicalIF":0.8,"publicationDate":"2020-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80028903","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}

{"title":"Crystallization experiments with the dinuclear chelate ring complex di-μ-chlorido-bis[(η2-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κC1)platinum(II)].","authors":"C. Thanh, T. P. Van, H. L. T. Hong, L. Meervelt","doi":"10.1107/S2053229616015151","DOIUrl":"https://doi.org/10.1107/S2053229616015151","url":null,"abstract":"Crystallization experiments with the dinuclear chelate ring complex di-μ-chlorido-bis­[(η2-2-allyl-4-meth­oxy-5-{[(propan-2-yl­oxy)carbon­yl]meth­oxy}phenyl-κC1)platinum(II)], [Pt2(C15H19O4)2Cl2], containing a derivative of the natural compound eugenol as ligand, have been performed. Using five different sets of crystallization conditions resulted in four different complexes which can be further used as starting compounds for the synthesis of Pt complexes with promising anti­cancer activities. In the case of vapour diffusion with the binary chloro­form–diethyl ether or methyl­ene chloride–diethyl ether systems, no change of the mol­ecular structure was observed. Using evaporation from aceto­nitrile (at room temperature), di­methyl­formamide (DMF, at 313 K) or dimethyl sulfoxide (DMSO, at 313 K), however, resulted in the displacement of a chloride ligand by the solvent, giving, respectively, the mononuclear complexes (aceto­nitrile-κN)(η2-2-allyl-4-meth­oxy-5-{[(propan-2-yl­oxy)carbon­yl]meth­oxy}phenyl-κC1)chlorido­platinum(II) monohydrate, [Pt(C15H19O4)Cl(CH3CN)]·H2O, (η2-2-allyl-4-meth­oxy-5-{[(propan-2-yl­oxy)carbon­yl]meth­oxy}phenyl-κC1)chlorido­(di­methyl­formamide-κO)platinum(II), [Pt(C15H19O4)Cl(C2H7NO)], and (η2-2-allyl-4-meth­oxy-5-{[(propan-2-yl­oxy)carbon­yl]meth­oxy}phenyl-κC1)chlorido­(dimethyl sulfoxide-κS)platinum(II), determined as the analogue {η2-2-allyl-4-meth­oxy-5-[(ethoxycarbonyl)meth­oxy]phenyl-κC1}chlorido­(dimethyl sulfoxide-κS)platinum(II), [Pt(C14H17O4)Cl(C2H6OS)]. The crystal structures confirm that aceto­nitrile inter­acts with the PtII atom via its N atom, while for DMSO, the S atom is the coordinating atom. For the replacement, the longest of the two Pt—Cl bonds is cleaved, leading to a cis position of the solvent ligand with respect to the allyl group. The crystal packing of the complexes is characterized by dimer formation via C—H⋯O and C—H⋯π inter­actions, but no π–π inter­actions are observed despite the presence of the aromatic ring.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"28 1","pages":"758-764"},"PeriodicalIF":0.8,"publicationDate":"2016-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74605734","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}

{"title":"3':5'-Cyclic nucleotides: two sodium salts of cdTMP.","authors":"K. Ślepokura","doi":"10.1107/S2053229615022536","DOIUrl":"https://doi.org/10.1107/S2053229615022536","url":null,"abstract":"3':5'-Cyclic nucleotides play an outstanding role in signal transduction at the cellular level but, in spite of comprehensive knowledge of the biological role of cyclic nucleotides, their structures are not established fully. Two hydrated sodium salts of thymidine 3':5'-cyclic phosphate (cdTMP, C10H12N2O7P), namely sodium thymidine 3':5'-cyclic phosphate heptahydrate, Na(+)·C10H12N2O7P(-)·7H2O or Na(cdTMP)·7H2O, (I), and sodium thymidine 3':5'-cyclic phosphate 3.7-hydrate, Na(+)·C10H12N2O7P(-)·3.7H2O or Na(cdTMP)·3.7H2O, (II), have been obtained in crystalline form and structurally characterized, revealing one nucleotide in the asymmetric unit of (I) and eight different nucleotides in (II). All the cyclic nucleotide anions adopt a similar conformation with regard to nucleobase orientation, sugar conformation and 1,3,2-dioxaphosphorinane ring puckering. In (I), no direct inter-nucleotide hydrogen bonds are present, and adjacent nucleotide anions interact via water-mediated and Na(+)-mediated contacts. In contrast, in (II), direct thymine-phosphate N-H...O inter-nucleotide hydrogen bonds occur and these are assisted by numerous inter-nucleotide C-H...O contacts, giving rise to the self-assembly of cdTMP(-) anions into three different ribbons. Two of these three ribbons run in the same direction, while the third is antiparallel.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"58 1","pages":"35-47"},"PeriodicalIF":0.8,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85333367","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}

{"title":"Two polymorphs of 2-ethyl-3-hydroxy-6-methylpyridinium hydrogen N-acetyl-L-glutamate from powder diffraction data.","authors":"Vladimir V Chernyshev,&nbsp;Sergey Y Efimov,&nbsp;Ksenia A Paseshnichenko,&nbsp;Andrey A Shiryaev","doi":"10.1107/S0108270113031557","DOIUrl":"https://doi.org/10.1107/S0108270113031557","url":null,"abstract":"<p><p>The title salt, C8H12NO(+)·C7H10NO5(-), crystallizes in two polymorphic modifications, viz. monoclinic (M) and orthorhombic (O). The crystal structures of both polymorphic modifications have been established from laboratory powder diffraction data. The crystal packing motifs in the two polymorphs are different, but the conformations of the anions are generally similar. In M, the anions are linked by pairs of hydrogen bonds of the N-H···O and O-H···O types into chains along the b-axis direction, and neighbouring molecules within the chain are related by the 21 screw axis. The cations link these chains via O-H···O and N-H···O hydrogen bonds into layers parallel to (001). In O, the anions are linked by O-H···O hydrogen bonds into helices along [001], and neighbouring molecules within the helix are related by the 21 screw axis. The neighbouring helical turns are linked by N-H···O hydrogen bonds. The cations link the helices via O-H···O and N-H···O hydrogen bonds, thus forming a three-dimensional network.</p>","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 12","pages":"1549-52"},"PeriodicalIF":0.8,"publicationDate":"2013-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113031557","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31932550","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}

{"title":"Novel three-dimensional coordination polymers of lanthanides with sulfate and oxydiacetic acid.","authors":"Thazhe Kootteri Prasad,&nbsp;M V Rajasekharan","doi":"10.1107/S0108270113031806","DOIUrl":"https://doi.org/10.1107/S0108270113031806","url":null,"abstract":"<p><p>Three three-dimensional coordination polymers, viz. poly[[diaqua-μ4-oxydiacetato-di-μ4-sulfato-dipraseodymium(III)] hemihydrate], [Pr2(C4H4O5)(SO4)2(H2O)2]·0.5H2O, (I), poly[[diaquadi-μ3-oxydiacetato-μ3-sulfato-dineodymium(III)] 1.32-hydrate], [Nd2(C4H4O5)2(SO4)(H2O)2]·1.32H2O, (II), and poly[[diaquadi-μ3-oxydiacetato-μ3-sulfato-disamarium(III)] 1.32-hydrate], [Sm2(C4H4O5)2(SO4)(H2O)2]·1.32H2O, (III), were obtained by hydrothermal reactions of the respective lanthanide oxides and ZnSO4 with oxydiacetic acid (odaH2). The Nd(3+) and Sm(3+) compounds form isomorphous crystal structures in which the lanthanide cations are nine-coordinate, having a tricapped trigonal prismatic coordination. The Pr(3+) compound has an entirely different crystal structure in which two types of coordination polyhedra are observed, viz. nine-coordinate (trigonal prism) and ten-coordinate (bicapped square antiprism). The sulfate anions show various coordination modes, one of which has only rarely been observed crystallographically to date. </p>","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 12","pages":"1503-8"},"PeriodicalIF":0.8,"publicationDate":"2013-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113031806","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31931580","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}