scholarly journals Crystal structure of the Anderson-type heteropolyoxometalate; K2[H7CrIIIMo6O24]·8H2O: a redetermination revealing the position of the extra H atom in the polyanion

2015 ◽  
Vol 71 (2) ◽  
pp. 157-160 ◽  
Author(s):  
Hea-Chung Joo ◽  
Ki-Min Park ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Acta Cryst ◽  
Short Bond ◽  
Medium Strength ◽  
Short Hydrogen Bond ◽  
Normal Hydrogen

The title compound contains a symmetric hydrogen bond in which the H atom does not lie on a crystallographic centre of symmetry. The structure of K2[H7CrIIIMo6O24]·8H2O, namely dipotassium heptahydrogen hexamolybdochromate(III) octahydrate, previously reported by Lee [Acta Cryst. (2007), E63, i5–i7], has been redetermined in order to locate the position of the seventh H atom in the anion. Six of the H atoms are bonded to the six μ3-O atoms and form hydrogen bonds of medium strength either to water molecules or to the terminal O atoms of other polyanions. The seventh H atom forms a very short hydrogen bond between two μ2-O atoms on adjacent polyanions. This short bond, together with two normal hydrogen bonds, link the two crystallographically distinct centrosymmetric polyanions into chains along [011], while the length of this bond [2.461 (3) Å] suggests that the H atom lies at its centre, but unusually for such a bond, this point is not a crystallographic centre of symmetry.

scholarly journals 2-(Trimethylazaniumyl)ethyl hydrogen phosphate (phosphocholine) monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. o549-o549
Author(s):  
Yohsuke Nikawa ◽  
Kyoko Fujita ◽  
Keiichi Noguchi ◽  
Hiroyuki Ohno
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Title Compound ◽  
Water Molecules ◽  
Zigzag Chain ◽  
Hydrogen Phosphate ◽  
Compound C ◽  
Phosphate Groups

In the crystal structure of the title compound, C5H14NO4P·H2O, the zwitterionic phosphocholine molecules are connected by an O—H...O hydrogen bond between the phosphate groups, forming a zigzag chain along theb-axis direction. The chains are further connected through O—H...O hydrogen bonds involving water molecules, forming a layer parallel to (101). Three and one C—H...O interactions are also observed in the layer and between the layers, respectively. The conformation of the N—C—C—O backbone isgauchewith a torsion angle of −75.8 (2)°

Redetermination of rifampicin pentahydrate revealing a zwitterionic form of the antibiotic

2012 ◽  
Vol 68 (5) ◽  
pp. o209-o212 ◽  
Author(s):  
Barbara Wicher ◽  
Krystian Pyta ◽  
Piotr Przybylski ◽  
Ewa Tykarska ◽  
Maria Gdaniec
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Amide Group ◽  
Water Molecules ◽  
Acta Cryst ◽  
Oh Groups ◽  
Zwitterionic Form ◽  
The Family

Rifampicin belongs to the family of naphthalenic ansamycin antibiotics. The first crystal structure of rifampicin in the form of the pentahydrate was reported in 1975 [Gadret, Goursolle, Leger & Colleter (1975).Acta Cryst.B31, 1454–1462] with the rifampicin molecule assumed to be neutral. Redetermination of this crystal structure now shows that one of the phenol –OH groups is deprotonated, with the proton transferred to a piperazine N atom, confirming earlier spectroscopic results that indicated a zwitterionic form for the molecule, namely (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-6,9,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[(E)-N-(4-methylpiperazin-4-ium-1-yl)formimidoyl]-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-5-olate pentahydrate, C43H58N4O12·5H2O. The molecular structure of this antibiotic is stabilized by a system of four intramolecular O—H...O and N—H...N hydrogen bonds. Four of the symmetry-independent water molecules are arrangedviahydrogen bonds into helical chains extending along [100], whereas the fifth water molecule forms only one hydrogen bond, to the amide group O atom. The rifampicin molecules interactviaO—H...O hydrogen bonds, generating chains along [001]. Rifampicin pentahydrate is isostructural with recently reported rifampicin trihydrate methanol disolvate.

scholarly journals Crystal structure of potassium [4-amino-5-(benzo[d]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide dimethylformamide monosolvate hemihydrate

2019 ◽  
Vol 75 (3) ◽  
pp. 367-371 ◽  
Author(s):  
Rasha A. Azzam ◽  
Galal H. Elgemeie ◽  
Rokia R. Osman ◽  
Peter G. Jones
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Potassium Ion ◽  
Water Molecules ◽  
Potassium Ions ◽  
Asymmetric Unit ◽  
Compound K ◽  
Axis Direction

The title compound, K+·C18H14N5O2S3 −·C3H7NO·0.5H2O, was obtained in a reaction designed to deliver a neutral 2-pyrimidylbenzothiazole. The anion is deprotonated at the sulfonamide nitrogen. The asymmetric unit of the title compound contains two potassium cations, two anions, two molecules of DMF and one of water. The anions display some conformational differences but each contains an intramolecular N—H...Nbenzothiazole hydrogen bond. The potassium ions both display a highly irregular six-coordination, different for each potassium ion. The anions, together with the DMF and water molecules, are linked by four classical hydrogen bonds to form chains parallel to the b-axis direction.

scholarly journals Crystal structure ofS,N-dibenzyl-D-penicillamine monohydrate

2014 ◽  
Vol 70 (11) ◽  
pp. o1209-o1209
Author(s):  
Nobuto Yoshinari ◽  
Takumi Konno
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Organic Molecules ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Zwitterionic Form ◽  
Compound C

In the asymmetric unit of the title compound, C19H23NO2S·H2O, there are two independent organic molecules and two water molecules. Both organic molecules exist as the zwitterionic form. The dihedral angles between the planes of the rings in the organic molecules are 86.84 (10) and 88.77 (11)°. An intramolecular N—H...S hydrogen bond occurs. In the crystal, organic and water molecules are linked by N—H...O and O—H...O hydrogen bonds, generating a tape structure running along theb-axis direction.

scholarly journals Crystal structure of heptaguanidinium nonahydrogen bis[α-hexamolybdoplatinate(IV)] heptahydrate

2015 ◽  
Vol 71 (3) ◽  
pp. 268-271 ◽  
Author(s):  
Hea-Chung Joo ◽  
Ki-Min Park ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Electron Density ◽  
Title Compound ◽  
Rotation Axis ◽  
Acta Cryst ◽  
Density Maps ◽  
Guanidinium Salt

The title compound, (CH6N3)7H9[PtMo6O24]2·7H2O, containing the well-known Anderson-type heteropolyoxomolybdate, was obtained by recrystallization of its powdered guanidinium salt. The protonated O atoms in the polyanion were confirmed by electron-density maps, interpolyanion hydrogen bonds and bond-valance sums (BVS). The {[H4.5PtMo6O24]2}7−polyanion is the same as that already characterized in K7[H4.5PtMo6O24]2·11H2O [space groupP-1; Lee & Joo (2010).Acta Cryst.E66, i8–i9]. The heteropolyanions form inversion-generated dimers, {[H4.5PtMo6O24]2}7−, held together by each of the four μ3-O—H...μ1-O, two μ2-O—H...μ2-O hydrogen bonds and one centrosymmetric μ3-O—H—μ3-O hydrogen bond. The H atom of the centrosymmetric hydrogen bond is located on an inversion centre. One guanidinium ion and one water molecule are equally disordered about a twofold rotation axis.

scholarly journals Crystal structure of bis(azido-κN)bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ2N2,N3]cobalt(II)

2015 ◽  
Vol 71 (5) ◽  
pp. 452-454 ◽  
Author(s):  
Abdelhakim Laachir ◽  
Fouad Bentiss ◽  
Salaheddine Guesmi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Title Complex ◽  
Octahedral Coordination ◽  
Maximum Deviation ◽  
Coordination Geometry ◽  
Acta Cryst ◽  
Π Interactions ◽  
The Mean

In the mononuclear title complex, [Co(N3)2(C12H8N4S)2], the cobalt(II) atom is located on an inversion centre and displays an axially weakly compressed octahedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thiadiazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16) Å. The cohesion of the crystal is ensured by weak C—H...N hydrogen bonds and by π–π interactions between pyridine rings [intercentroid distance = 3.6356 (11) Å], forming a layered arrangement parallel to (001). The structure of the title compound is isotypic with that of the analogous nickel(II) complex [Laachiret al.(2013).Acta Cryst.E69, m351–m352].

6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2H,3H-2,3,4a,10a-tetraazabenzo[g]cyclopenta[cd]azulene-1,4-dione monohydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1754-o1755
Author(s):  
Neng-Fang She ◽  
Sheng-Li Hu ◽  
Hui-Zhen Guo ◽  
An-Xin Wu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Compound C ◽  
Bifurcated Hydrogen Bond

The title compound, C24H18Br2N4O2·H2O, forms a supramolecular structure via N—H...O, O—H...O and C—H...O hydrogen bonds. In the crystal structure, the water molecule serves as a bifurcated hydrogen-bond acceptor and as a hydrogen-bond donor.

scholarly journals Crystal structure of 2-methyl-N-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide

2015 ◽  
Vol 71 (9) ◽  
pp. o636-o636
Author(s):  
Nadiah Ameram ◽  
Farook Adam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiourea Derivative ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

In the title compound, C16H17N3OS, a benzoyl thiourea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intramolecular N—H...O hydrogen bond present forming anS(6) ring motif. In the crystal, molecules are linkedviapairs of N—H...N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C—H...S hydrogen bonds. The dimers are linkedviaC—H...π interactions, forming ribbons along [010].

scholarly journals Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate

2016 ◽  
Vol 72 (2) ◽  
pp. 229-232
Author(s):  
Hongyang Zhang ◽  
Ge Feng ◽  
Alexander S. Filatov ◽  
Richard F. Jordan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Water Molecules ◽  
Sulfonate Group ◽  
Centrosymmetric Dimer ◽  
Bond Lengths ◽  
Compound C

In the title compound, C21H21O5PS·H2O·CH2Cl2, the phosphonium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The S—O bond lengths [1.4453 (15)–1.4521 (14) Å] are essentially equal. In the crystal, the water molecules bridge two zwitterionsviaOwater—H...Osulfonatehydrogen bonds into a centrosymmetric dimer. The dimers are further linked by weak CAryl—H...Osulfonatehydrogen bonds into chains extending along [100]. The PH+group is not involved in intermolecular interactions.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

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