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

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Equilin. Equilin。
IF 0.8 4区 化学 Pub Date : 2020-02-07 DOI: 10.32388/p7gw5m
M. Sawicki, N. Li, D. Ghosh
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.
3-羟基-1,3,5(10),7-tetraen-17-one, C18H20O2,由乙酸乙酯在P2(1)2(1)2(1)空间群中结晶。B环的平面性,以及C环和D环与雌酮不同的褶皱性,是由于C7 = C8双键的存在,这可能解释了它作为人1 17型β -羟基类固醇脱氢酶抑制剂的功能,而不是它的底物。
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引用次数: 0
DL-Alanine. DL-Alanine。
IF 0.8 4区 化学 Pub Date : 2020-02-07 DOI: 10.15227/orgsyn.009.0004
M. Subha Nandhini, R. V. Krishnakumar, S. Natarajan
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.
对标题化合物C3H7NO2结构的测定,可以准确描述其分子尺寸和晶体排列。与l -异构体的结构一样,分子聚集成交替的层,每层只由一种异构体组成。每层中的分子通过细胞转译和2(1)螺旋轴产生的从头到尾序列相互连接。相邻的层通过由滑行平面产生的从头到尾序列相互连接。
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引用次数: 6
DL-Proline. DL-Proline。
IF 0.8 4区 化学 Pub Date : 2020-02-07 DOI: 10.32388/jkh5yn
S. Myung, M. Pink, M. Baik, David E. Clemmer
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.
在dl -脯氨酸C5H9NO2的结构中,分子间通过经典的分子间N-H…O氢键涉及胺和羧基[N…]O = 2.7129(15)和2.8392 (16)A],沿b轴方向形成与(-101)平行的链。这些链通过弱的非经典氢键连接成薄片。该分子的构象及其堆积与一水合dl -脯氨酸形式有明显不同。
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引用次数: 8
(+-)-Tartaric acid. (+ -)酒石的酸。
IF 0.8 4区 化学 Pub Date : 2020-02-07 DOI: 10.1021/cen-v037n017.p078
P. Luner, Aditya D. Patel, D. Swenson
(+-)-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.
(+-)-酒石酸,C(4)H(6)O(6),由乙醇在空间群p1宏中结晶。该结构的特征是五个氢键,包括形成一个中心对称的羧酸二聚体,沿体对角线形成无限链。这些链通过α -羟基之间的氢键形成薄片。这些薄片通过一个分叉的氢键连接起来。与同手性(2R,3R)-(+)-酒石酸进行了结构比较。
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引用次数: 14
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.
IF 0.8 4区 化学 Pub Date : 2020-02-01 DOI: 10.1107/s2053229620000261
M. Hébrant
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引用次数: 0
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. 锑,黄金和木星之狼。彼得·沃瑟斯著。牛津大学出版社,2019年。精装本,273页,售价20.00英镑,25.95美元。ISBN 9780199652723。
IF 0.8 4区 化学 Pub Date : 2020-02-01 DOI: 10.1107/s205322962000025x
D. Rickard
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引用次数: 0
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)]. 双核螯合环配合物二μ-氯-双[(η2-2-烯丙基-4-甲氧基-5-{(丙-2-氧基)羰基]甲氧基}苯基-κ c1)铂(II)的结晶实验。
IF 0.8 4区 化学 Pub Date : 2016-10-01 DOI: 10.1107/S2053229616015151
C. Thanh, T. P. Van, H. L. T. Hong, L. Meervelt
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.
以天然化合物丁香酚衍生物为配体,以二μ-氯-二- [(η2-2-烯丙基-4-甲基-氧-5-{(丙烷-2-基氧)碳基]甲基-氧}苯基-κ c1)铂(II)], [Pt2(C15H19O4)2Cl2]为双核螯合环配合物进行了结晶实验。通过五组不同的结晶条件得到了四种不同的配合物,这些配合物可以进一步用作合成具有抗癌活性的铂配合物的起始化合物。在二元氯仿-乙醚或甲基氯-乙醚体系中,水蒸气扩散时,分子结构没有变化。然而,用丙酮腈(室温)、二甲基甲酰胺(DMF, 313 K)或二甲基亚砜(DMSO, 313 K)蒸发,导致氯配体被溶剂置换,分别得到单核配合物(丙酮腈-κ n)(η2-2-烯丙基-4-甲氧基-5-{(丙烷-2-基氧)碳基]甲氧基苯基-κ c1)氯-铂(II)一水化合物,[Pt(C15H19O4)Cl(CH3CN)]·H2O。(η2-2-烯丙基-4-甲基氧基-5-{[(propan-2-yl -氧)碳基]甲基氧基}苯基-κ c1)氯-(二甲基甲酰胺-κ o)铂(II), [Pt(C15H19O4)Cl(C2H7NO)]和(η2-2-烯丙基-4-甲基氧基]甲基氧基}苯基-κ c1)氯-(二甲基亚砜-κ s)铂(II),确定为类似物{η2-2-烯丙基-4-甲基氧基]苯基-κ c1}氯-(二甲基亚砜-κ s)铂(II), [Pt(C14H17O4)Cl(C2H6OS)]。晶体结构证实了乙腈通过其N原子与PtII原子相互作用,而DMSO的配位原子是S原子。对于取代,两个Pt-Cl键中最长的键被劈开,导致溶剂配体相对于烯丙基的顺式位置。配合物的晶体填充特征是通过C-H⋯O和C-H⋯π相互作用形成二聚体,但尽管存在芳香环,但未观察到π -π相互作用。
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引用次数: 2
3':5'-Cyclic nucleotides: two sodium salts of cdTMP. 3':5'-环核苷酸:cdTMP的两种钠盐。
IF 0.8 4区 化学 Pub Date : 2016-01-01 DOI: 10.1107/S2053229615022536
K. Ślepokura
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.
3':5'-环核苷酸在细胞水平的信号转导中发挥着突出的作用,但是,尽管对环核苷酸的生物学作用有全面的了解,但其结构尚未完全建立。制备了两种胸腺嘧啶3′:5′-环磷酸(cdTMP, C10H12N2O7P)水合钠盐,即胸腺嘧啶3′:5′-环磷酸七水合钠(Na(+)·C10H12N2O7P(-)·7H2O或Na(cdTMP)·7H2O, (I)和胸腺嘧啶3′:5′-环磷酸3.7-水合钠(Na(+)·C10H12N2O7P(-)·3.7H2O或Na(cdTMP)·3.7H2O, (II),并对其结构进行了表征。在(I)的不对称单元中发现了一个核苷酸,在(II)中发现了八个不同的核苷酸。所有的环核苷酸阴离子在核碱基取向、糖构象和1,3,2-二磷烷环褶皱方面都采用相似的构象。在(I)中,不存在直接的核苷酸间氢键,相邻的核苷酸阴离子通过水介导和Na(+)介导的接触相互作用。相反,在(II)中,直接胸腺嘧啶-磷酸N-H…O核苷酸间的氢键发生,这些是由许多核苷酸间的C-H…O接触,引起cdTMP(-)阴离子自组装成三个不同的带。这三条缎带中的两条在同一方向上运行,而第三条是反平行的。
{"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}
引用次数: 1
Two polymorphs of 2-ethyl-3-hydroxy-6-methylpyridinium hydrogen N-acetyl-L-glutamate from powder diffraction data. 2-乙基-3-羟基-6-甲基吡啶氢n -乙酰- l-谷氨酸的两种多晶型粉末衍射数据。
IF 0.8 4区 化学 Pub Date : 2013-12-15 Epub Date: 2013-11-30 DOI: 10.1107/S0108270113031557
Vladimir V Chernyshev, Sergey Y Efimov, Ksenia A Paseshnichenko, Andrey A Shiryaev

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.

标题盐C8H12NO(+)·C7H10NO5(-)以单斜晶型(M)和正交晶型(O)两种多晶型修饰方式结晶,通过实验室粉末衍射数据确定了两种多晶型修饰的晶体结构。这两种晶型的晶体填充基序不同,但阴离子的构象一般相似。在M中,阴离子通过N-H··O和O- h··O型的对氢键沿b轴方向连接成链,链内相邻分子通过21螺旋轴连接。阳离子通过O- h··O和N-H··O氢键连接这些链,形成平行于(001)的层。在O中,阴离子通过O- h···O氢键沿[001]连接成螺旋状,螺旋内邻近分子通过21螺旋轴连接。相邻的螺旋转由N-H···O氢键连接。阳离子通过O- h··O和N-H··O氢键连接螺旋,从而形成三维网络。
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引用次数: 2
Novel three-dimensional coordination polymers of lanthanides with sulfate and oxydiacetic acid. 镧系元素与硫酸盐和氧二乙酸的新型三维配位聚合物。
IF 0.8 4区 化学 Pub Date : 2013-12-15 Epub Date: 2013-11-30 DOI: 10.1107/S0108270113031806
Thazhe Kootteri Prasad, M V Rajasekharan

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.

三种三维配位聚合物,即聚[[diaquadi-μ -oxydiacetato-di-μ - sulphato - di镨(III)]半水合物]、[Pr2(C4H4O5)(SO4)2(H2O)2]·0.5H2O, (I)、聚[[diaquadi-μ -oxydiacetato-μ3-sulfato-dineodymium(III)] 1.32-hydrate]、[Nd2(C4H4O5)2(SO4)(H2O)2]·1.32H2O, (II)和聚[[diaquadi-μ3-oxydiacetato-μ3-sulfato-disamarium(III)] 1.32-hydrate]、[Sm2(C4H4O5)2(SO4)(H2O)2]·1.32H2O, (III)。分别由镧系氧化物和氧化锌与氧化二乙酸(odaH2)水热反应得到。Nd(3+)和Sm(3+)化合物形成同形晶体结构,其中镧系阳离子为九坐标,具有三角三棱柱配位。Pr(3+)化合物具有完全不同的晶体结构,其中观察到两种类型的配位多面体,即九坐标(三角棱镜)和十坐标(二截方形反棱镜)。硫酸盐阴离子表现出多种配位模式,其中一种配位模式迄今很少在晶体学上观察到。
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引用次数: 2
期刊
Acta crystallographica. Section C, Crystal structure communications
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