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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/27840735/erratum-n-bis-benzyl-sulfan-yl-methyl-idene-benzo-hydrazide-corrigendum
#1
Shahedeh Tayamon, Thahira Begum S A Ravoof, Mohamed Ibrahim Mohamed Tahir, Karen A Crouse, Edward R T Tiekink
[This corrects the article DOI: 10.1107/S1600536812019472.].
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840734/crystal-structure-of-5-butyl-amino-3-methyl-1-pyridin-2-yl-1h-pyrazole-4-carbaldehyde-obtained-from-a-microwave-assisted-reaction-using-caesium-carbonate-as-catalyst
#2
Mario A Macías, Jessica Orrego-Hernández, Jaime Portilla
The title compound, C14H18N4O, synthesized from an unconventional microwave-assisted method using caesium carbonate as catalyst, has an approximately planar conformation with the pyridyl and pyrazole rings inclined by a dihedral angle of 7.94 (3)°, allowing the formation of an intra-molecular N-H⋯N hydrogen bond. The supra-molecular assembly has a three-dimensional arrangement controlled mainly by weak C-H⋯O and C-H⋯π inter-actions.
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840733/crystal-structures-of-four-co-crystals-of-e-1-2-di-pyridin-4-yl-ethene-with-4-alk-oxy-benzoic-acids-4-meth-oxy-benzoic-acid-e-1-2-di-pyridin-4-yl-ethene-2-1-4-eth-oxy-benzoic-acid-e-1-2-di-pyridin-4-yl-ethene-2-1-4-n-propoxybenzoic-acid-e-1-2-di-pyridin-4-yl
#3
Yohei Tabuchi, Kazuma Gotoh, Hiroyuki Ishida
The crystal structures of four hydrogen-bonded co-crystals of 4-alk-oxy-benzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1), namely, 2C8H8O3·C12H10N2, (I), 2C9H10O3·C12H10N2, (II), 2C10H12O3·C12H10N2, (III) and 2C11H14O3·C12H10N2, (IV), have been determined at 93 K. In compounds (I) and (IV), the asymmetric units are each composed of one 4-alk-oxy-benzoic acid mol-ecule and one half-mol-ecule of (E)-1,2-di(pyridin-4-yl)ethene, which lies on an inversion centre. The asymmetric unit of (II) consists of two crystallographically independent 4-eth-oxy-benzoic acid mol-ecules and one 1,2-di(pyridin-4-yl)ethene mol-ecule...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840732/crystal-structure-of-poly-di-chlorido-%C3%AE-2-5-di-carb-oxy-benzene-1-4-di-carboxyl-ato-%C3%AE%C2%BA-2-o-1-o-4-bis-%C3%AE-4-pyridin-3-yl-4-2-6-4-terpyridine-%C3%AE%C2%BA-2-n-1-n-4-dizinc
#4
Yue Tian, Sha-Sha Xu, Jian Su, Yang Zhang, Shao-Shuai Zhao, Yu-Peng Tian
In the title polymeric Zn(II) complex, [Zn2(C10H4O8)Cl2(C20H14N4)2] n , the Zn(II) cations are bridged by both 2,5-di-carb-oxy-benzene-1,4-di-carboxyl-ate dianions and 4'-(pyridin-3-yl)-4,2':6',4''-terpyridine ligands, forming ladder-like polymeric chains propagating along [1-10]. The Cl(-) anion further coordinates the Zn(II) cation to complete a distorted tetra-hedral environment. In the 4'-(pyridin-3-yl)-4,2':6',4''-terpyridine ligand, the three sideward pyridine rings are twisted with respect to the central pyridine ring by 39...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840731/crystal-structure-determination-as-part-of-an-undergraduate-laboratory-experiment-1-3-3-tri-methyl-spiro-chromene-2-2-indoline-and-1-3-3-trimethyl-4-e-1-3-3-tri-methyl-indolin-2-yl-idene-meth-yl-spiro-chroman-2-2-indoline
#5
Joseph O S Beckett, Marilyn M Olmstead, James C Fettinger, David A Gray, Shuhei Manabe, Mark Mascal
The crystal structures of the title compounds, C19H19NO and C31H34N2O, were determined as part of an experiment in an undergraduate teaching laboratory that demonstrates the relationship between mol-ecular structure and function. 1',3',3'-Tri-methyl-spiro-[chromene-2,2'-indoline] is both a photoswitch and thermochromic mol-ecule. Students synthesized it and a bis-indoline adduct and compared the crystallographically determined structures to computed gas-phase models.
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840730/channels-with-ordered-water-and-bipyridine-mol-ecules-in-the-porous-coordination-polymer-cu-sif6-c10h8n2-2-%C3%A2-2c10n2h8%C3%A2-5h2o-n
#6
Emmanuel Aubert, Abdelatif Doudouh, Paola Peluso, Victor Mamane
The coordination polymer {[Cu(SiF6)(C10H8N2)2]·2C10H8N2·5H2O} n , systematic name: poly[[bis-(μ2-4,4'-bi-pyridine)(μ2-hexa-fluorido-silicato)copper(II)] 4,4'-bi-pyridine disolvate penta-hydrate], contains pores which are filled with water and 4,4'-bi-pyridine mol-ecules. As a result of the presence of these ordered species, the framework changes its symmetry from P4/mmm to P21/c. The 4,4'-bi-pyridine guest mol-ecules form chains inside the 6.5 × 6.9 Å pores parallel to [100] in which the mol-ecules inter-act through π-π stacking...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840729/mechanochemical-synthesis-and-crystal-structure-of-a-1-2-co-crystal-of-1-3-6-8-tetra-aza-tri-cyclo-4-3-1-1-3-8-undecane-tatu-and-4-chloro-3-5-dimethyl-phenol
#7
Augusto Rivera, Jicli José Rojas, John Sadat-Bernal, Jaime Ríos-Motta, Michael Bolte
Solvent-free treatment of 1,3,6,8-tetra-aza-tri-cyclo-[4.3.1.1(3,8)]undecano (TATU) with 4-chloro-3,5-di-methyl-phenol led to the formation of the title co-crystal, C7H14N4·2C8H9ClO. The asymmetric unit contains one aminal cage mol-ecule and two phenol mol-ecules linked via two O-H⋯N hydrogen bonds. In the aminal cage, the N-CH2-CH2-N unit is slightly distorted from a syn periplanar geometry. Aromatic π-π stacking between the benzene rings from two different neighbouring phenol mol-ecules [centroid-centroid distance = 4...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840728/crystal-structure-of-the-1-2-co-crystal-of-1-3-6-8-tetra-aza-tri-cyclo-4-3-1-1-3-8-undecane-tatu-and-4-chloro-phenol-1-2
#8
Augusto Rivera, Jicli José Rojas, Héctor Jairo Osorio, Jaime Ríos-Motta, Michael Bolte
In the title compound, C7H14N4·2C6H5ClO, which crystallized with two crystallographically independent 4-chloro-phenol mol-ecules and one 1,3,6,8-tetra-aza-tri-cyclo-[4.3.1.1(3,8)]undecane (TATU) mol-ecule in the asymmetric unit, the independent components are linked by two O-H⋯N hydrogen bonds. The hydrogen-bond acceptor sites are two non-equivalent N atoms from the aminal cage structure, and the tricyclic system distorts by changing the C-N bond lengths. In the crystal, these hydrogen-bonded aggregates are linked into chains along the c axis by C-H⋯N hydrogen bonds...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840727/crystal-structure-of-1-2-bis-6-bromo-3-4-dihydro-2h-benz-e-1-3-oxazin-3-yl-ethane-a-bromine-containing-bis-benzoxazine
#9
Augusto Rivera, Jicli José' Rojas, Jaime Ríos-Motta, Michael Bolte
The title benzoxazine molecule, C18H18Br2N2O2, was prepared by a Mannich-type reaction of 4-bromo-phenol with ethane-1,2-di-amine and formaldehyde. The title compound crystallizes in the monoclinic space group C2/c with a centre of inversion located at the mid-point of the C-C bond of the central CH2CH2 spacer. The oxazinic ring adopts a half-chair conformation. The structure is compared to those of other functionalized benzoxazines synthesized in our laboratory. In the crystal, weak C-H⋯Br and C-H⋯O hydrogen bonds stack the mol-ecules along the b-axis direction...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840726/crystal-structure-of-9-di-bromo-meth-yl-1-1-di-fluoro-3-7-dimethyl-1h-1-3-5-2-oxadi-aza-borinino-3-4-a-1-8-naphthyridin-11-ium-1-uide
#10
Bang Zhong Wang, Jun Ping Zhou, Yong Zhou, Jian Song Luo, Shao Ming Chi
The mol-ecule of the title 1,8-naphthyridine-BF2 derivative, C12H10BBr2F2N3O, is located on a mirror plane running parallel to the entire ring system and the attached methyl C atoms. Individual mol-ecules are stacked along the b-axis direction. The cohesion in the crystal structure is accomplished by C-H⋯F hydrogen bonds and additional off-set π-π inter-actions [centroid-to-centroid distance = 3.6392 (9) Å, slippage 0.472 Å], leading to the formation of a three-dimensional supra-molecular network...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840725/crystal-structures-of-2-benzoyl-1-4-methyl-phenyl-1-1-2-2-5-6-7-7a-octa-hydro-spiro-indole-3-3-pyrrolizin-2-one-and-2-4-bromo-benzoyl-1-2-chloro-phen-yl-1-1-2-2-5-6-7-7a-octa-hydro-spiro-indole-3-3-pyrrolizin-2-one
#11
M Chandrarekha, N Srinivasan, P Kottala Vijaya, A Siva, R V Krishnakumar
The two title compounds, C28H26N2O2, (I), and C27H22BrClN2O2, (II), differ in their substituents, viz.4-methyl-phenyl and benzoyl rings in (I) replaced by 2-chloro-phenyl and 4- bromo-benzoyl, respectively, in (II). A significant difference between the two mol-ecules is found in the deviation of the benzoyl O atom from the least-squares plane of the ring to which it is attached [0.593 (4) and 0.131 (3) Å, respectively], a fact which may be attributed to the different participation of the benzoyl O atoms as acceptors in their inter-molecular C-H⋯O inter-actions...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840724/crystal-structure-of-di-%C3%AE-chlorido-bis-chlorido-bis-1-2-dimethyl-5-nitro-1h-imidazole-%C3%AE%C2%BAn-3-copper-ii-acetonitrile-disolvate
#12
Patrick J Quinlivan, Rita K Upmacis
1,2-Dimethyl-5-nitro-imidazole (dimetridazole, dimet) is a compound that belongs to a class of nitro-imidazole drugs that are effective at inhibiting the activity of certain parasites and bacteria. However, there are few reports that describe structures of compounds that feature metals complexed by dimet. Therefore, we report here that dimet reacts with CuCl2·H2O to yield a chloride-bridged copper(II) dimer, [Cu2Cl4(C5H7N3O2)4] or [Cu(μ-Cl)Cl(dimet)2]2. In this mol-ecule, the Cu(II) ions are coordinated in an approximately trigonal-bipyramidal manner, and the mol-ecule lies across an inversion center...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840723/crystal-structure-and-hirshfeld-surface-analysis-of-1-carb-oxy-2-3-4-di-hydroxy-phen-yl-ethan-1-aminium-chloride-2-ammonio-3-3-4-di-hydroxy-phen-yl-propano-ate-a-new-polymorph-of-l-dopa-hcl-and-isotypic-with-its-bromide-counterpart
#13
Perumal Kathiravan, Thangavelu Balakrishnan, Perumal Venkatesan, Kandasamy Ramamurthi, María Judith Percino, Subbiah Thamotharan
The title mol-ecular salt, C9H12NO4(+)·Cl(-)·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016 ▸). Acta Cryst. E72, 1544-1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971 ▸). Acta Cryst. B27, 841-845; Mostad & Rømming (1974 ▸). Acta Chemica Scand. B28, 1161-1168]. In the title compound, monoclinic space group I2, one of the dopa mol-ecules has a positive charge with a protonated α-amino group and the α-carb-oxy-lic acid group uncharged, while the second dopa mol-ecule has a neutral charge, the α-amino group is protonated and the α-carb-oxy-lic acid is deprotonated...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840722/crystal-structure-and-hirshfeld-surface-analysis-of-2-2-8-bis-tri-fluoro-meth-yl-quinolin-4-yl-hy-droxy-meth-yl-piperidin-1-ium-2-hy-droxy-2-phenyl-acetate-hemihydrate
#14
James L Wardell, Mukesh M Jotani, Edward R T Tiekink
The asymmetric unit of the title salt, C17H17F6N2O(+)·C8H7O3(-)·0.5H2O, comprises a pair of pseudo-enanti-omeric (i.e. related by a non-crystallographic centre of symmetry) piperidin-1-ium cations, two carboxyl-ate anions and a water mol-ecule of crystallization. The cations have similar conformations approximating to a letter, L: one of them shows disorder of its -CF3 group over two sets of sites in a 0.775 (3):0.225 (3) ratio. Distinctive conformations are found for the anions, one with the carboxyl-ate group lying to one side of the plane through the phenyl ring and the other where the oxygen atoms lie to either side of the plane...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840721/crystal-structure-of-2-4-di-tert-butyl-6-hy-droxy-methyl-phenol
#15
Ane I Aranburu Leiva, Sophie L Benjamin, Stuart K Langley, Ryan E Mewis
The title compound, C15H24O2, is an example of a phenol-based pendant-arm precursor. In the mol-ecule, the phenol hy-droxy group participates in an intra-molecular O-H⋯O hydrogen bond with the pendant alcohol group, forming an S(6) ring. This ring adopts a half-chair conformation. In the crystal, O-H⋯O hydrogen bonds connect mol-ecules related by the 31 screw axes, forming chains along the c axis. The C-C-O angles for the hy-droxy groups are different as a result of the type of hybridization for the C atoms that are involved in these angles...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840720/crystal-structure-of-catena-poly-n-n-diethyl-3-mesitylsulfonyl-1h-1-2-4-triazole-1-carboxamide-%C3%AE%C2%BAn-1-silver-i-%C3%AE-nitrato-%C3%AE%C2%BA-3-o-o-o
#16
Hyunjin Park, Eunjin Kwon, Il Yoon, Jineun Kim
The reaction of silver nitrate and cafenstrole (N,N-diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide), a triazole herbicide, leads to the title coordination polymer, [Ag(NO3)(C16H22N4O3S)] n , whose asymmetric unit comprises one cafenstrole ligand mol-ecule, one Ag(I) atom and one nitrate ion. The Ag(I) atom, with a distorted trigonal-pyramidal environment, is coordinated by one nitro-gen atom of a triazole ring, two oxygen atoms of a nitrate ion and one oxygen atom of a neighboring nitrate ion. The coordination bonds between silver and oxygen atoms give rise to a one-dimensional (1D) coordination polymer structure along [001]...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840719/crystal-structure-of-n-n-n-tri-ethyl-hydroxyl-ammonium-chloride
#17
Boris B Averkiev, Bianca C Valencia, Yulia A Getmanenko, Tatiana V Timofeeva
In the title mol-ecular salt, C6H16NO(+)·Cl(-), two of the C-C-N-O groups in the cation adopt a gauche conformation [torsion angles = 62.86 (11) and -54.95 (13)°] and one an anti conformation [-177.82 (10)°. The cation and anion are linked by an O-H⋯Cl hydrogen bond. The extended structure displays C-H⋯Cl and C-H⋯O hydrogen bonds, resulting in layers lying parallel to the (100) plane: further C-H⋯Cl contacts connect the sheets into a three-dimensional network.
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840718/crystal-structure-of-catena-poly-bis-tetra-ethyl-ammonium-tetra-aqua-tris-%C3%AE-dicyanamido-%C3%AE%C2%BA-2-n-1-n-5-bis-dicyanamido-%C3%AE%C2%BAn-1-di-cobaltate-ii-dicyanamide
#18
Chen Liu, Annaliese E Thuijs, Khalil A Abboud
The structure of the title compound, [N(C2H5)4]2[Co2(C2N3)5(H2O)4](C2N3), is a new example of a metal-dicyanamide coordination polymer which exhibits a unique three-dimensional framework of covalently linked Co(II) chains. All bridging dicyanamide ligands in the title structure are in the μ1,5-bridging mode. The anionic Co(II)-dicyanamide network is templated by tetra-ethyl-ammonium cations residing in a series of channels extending along the b axis where additional non-coordinating dicyanamidate anions are also located...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840717/crystal-structures-of-di-%C3%AE-bromido-bis-di-bromido-%C3%AE-5-2-di-methyl-amino-inden-yl-zirconium-iv-and-di-bromido-bis-%C3%AE-5-2-di-methyl-amino-inden-yl-zirconium-iv
#19
Michael G Medvedev, Ilya S Borisov, Pavel S Kulyabin, Vyatcheslav V Izmer, Dmitry S Kononovich, Dmitry V Uborsky, Alexander Z Voskoboynikov
In the title compounds, [Zr2Br6(C11H12N)2], (I) and [ZrBr2(C11H12N)2], (II), the positions of the η(5)-binding 2-di-methyl-amino-indenyl units are fixed by intra-molecular C-H⋯Br inter-actions involving aromatic or di-methyl-amino H atoms. The binuclear mol-ecule of (I) is located on a general position, while the mononuclear mol-ecule of (II) is situated on a twofold rotation axis. Both Zr(IV) atoms in (I) are ligated by one cyclo-penta-dienyl (CP) ring and four Br ligands (two bridging, two terminal), while in (II) the Zr(IV) atom is ligated by two CP rings and two terminal Br ligands...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27840716/crystal-structure-of-1-phenyl-imido-1-6-1-phenyl-imino-eth-yl-pyridin-2-yl-ethan-1-yl-%C3%AE%C2%BA-3-n-n-n-iron-ii
#20
Ka-Cheong Lau, Alexander S Filatov, Richard F Jordan
The title iron complex, [Fe(C21H19N3)2], consists of an Fe(II) atom chelated by two tridentate bis-(imino)-pyridine radical anions in a slightly distorted octa-hedral coordination environment. In the solid state, there are two independent half-mol-ecules in the asymmetric unit, and the complete mol-ecular structure is formed by applying twofold rotation symmetry with the twofold rotation axis passing through an Fe atom. In the crystal, the Fe-containing complexes are not involved in any particular direct inter-molecular inter-actions, with the shortest C-HAr contacts between neighboring phenyl groups being ca 3...
November 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
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