scholarly journals Crystal structure of 4-(3-carboxypropanamido)-2-hydroxybenzoic acid monohydrate

2014 ◽  
Vol 70 (12) ◽  
pp. o1254-o1255 ◽  
Author(s):  
Muhammad Nawaz Tahir ◽  
Muhammad Naeem Ahmed ◽  
Arshad Farooq Butt ◽  
Hazoor Ahmad Shad
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Water Molecule ◽  
Organic Molecule ◽  
Three Dimensional ◽  
Acid Group ◽  
The Other ◽  
Hydroxybenzoic Acid ◽  
Dimensional Network

In the title hydrate, C11H11NO6·H2O, the organic molecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129 Å) and an intramolecular O—H...O hydrogen bond closes anS(6) ring. In the crystal, the benzoic acid group participates in an O—H...O hydrogen bond to the water molecule and accepts a similar bond from another water molecule. The other –CO2H group forms a carboxylic acid inversion dimer, thereby forming anR22(8) loop. These bonds, along with N—H...O and C—H...O interactions, generate a three-dimensional network.

Crystal structure of tofacitinib dihydrogen citrate (Xeljanz®), (C16H21N6O)(H2C6H5O7)

2021 ◽  
pp. 1-8
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Acid Group ◽  
Dimensional Network ◽  
Van Der Waals Contacts ◽  
Citrate Anion

The crystal structure of tofacitinib dihydrogen citrate (tofacitinib citrate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Tofacitinib dihydrogen citrate crystallizes in space group P212121 (#19) with a = 5.91113(1), b = 12.93131(3), c = 30.43499(7) Å, V = 2326.411(6) Å3, and Z = 4. The crystal structure consists of corrugated layers perpendicular to the c-axis. Within the layers, cation⋯anion and anion⋯anion hydrogen bonds link the fragments into a two-dimensional network parallel to the ab-plane. Between the layers, there are only van der Waals contacts. A terminal carboxylic acid group in the citrate anion forms a strong charge-assisted hydrogen bond to the ionized central carboxylate group. The other carboxylic acid acts as a donor to the carbonyl group of the cation. The citrate hydroxy group forms an intramolecular charge-assisted hydrogen bond to the ionized central carboxylate. Two protonated nitrogen atoms in the cation act as donors to the ionized central carboxylate of the anion. These hydrogen bonds form a ring with the graph set symbol R2,2(8). The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

scholarly journals Crystal structure of ammonium 3′-azido-3′-deoxythymidine-5′-aminocarbonylphosphonate hemihydrate: an anti-HIV agent

2014 ◽  
Vol 70 (11) ◽  
pp. 396-399
Author(s):  
Maxim V. Jasko ◽  
Galina V. Gurskaya ◽  
Marina K. Kukhanova ◽  
Ivan S. Bushmarinov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Amide Group ◽  
The Other ◽  
Asymmetric Unit ◽  
Anti Hiv

The asymmetric unit of the title compound, NH4+·C11H14N6O7P−·0.5H2O, contains one 3′-azido-3′-deoxythymidine-5′aminocarbonylphosphonate (ACP–AZT) anion, half of an NH4+cation lying on a twofold rotation axis and in another position, occupied with equal probabilities of 0.5, an NH4+cation and a water molecule. The amide group of the ACP–AZT anion is disordered (occupancy ratio 0.5:0.5), with one part forming an N—H...O (involving C=O...H4N+) hydrogen bond and the other an O—H...N (involving C—NH2...OH2) hydrogen bond with the components of the split NH4+/H2O position. The pseudorotation parameters of ACP–AZT set it apart from previously studied AZT and thymidine. In the crystal, the various components are linked by N—H...O, O—H...O, N—H...N, C—H...O and C—H...N hydrogen bonds, forming a three-dimensional framework.

scholarly journals Crystal structure of poly[diaqua(μ2-benzene-1,4-dicarboxylato-κ2O1:O4)(μ2-benzene-1,4-dicarboxylato-κ4O1,O1′:O4,O4′)bis(μ2-3,3′,5,5′-tetramethyl-4,4′-bipyrazole-κ2N:N′)dinickel(II)]

2015 ◽  
Vol 71 (6) ◽  
pp. m127-m128
Author(s):  
Chao Wu ◽  
Peng Cao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Packing ◽  
Three Dimensional ◽  
The Other ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Dimensional Network

The asymmetric unit of the polymeric title compound, [Ni(C8H4O4)(C10H14N4)(H2O)]n, contains one Ni2+cation, one coordinating water molecule, one 3,3′,5,5′-tetramethyl-4,4′-bipyrazole ligand and half each of two benzene-1,4-dicarboxylate anions, the other halves being generated by inversion symmetry. The Ni2+cation exhibits an octahedral N2O4coordination sphere defined by the O atoms of the water molecule and two different anions and the N atoms of two symmetry-relatedN-heterocycles. TheN-heterocycles and both anions bridge adjacent Ni2+cations into a three-dimensional network structure, with one of the anions in a bis-bidentate and the other in a bis-monodentate bridging mode. N—H...O and O—H...O hydrogen bonds between the N-heterocycles and water molecules as donor groups and the carboxylate O atoms as acceptor groups consolidate the crystal packing.

scholarly journals Crystal structure of ethyl 6-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate

2015 ◽  
Vol 71 (5) ◽  
pp. o268-o269 ◽  
Author(s):  
M. S. Krishnamurthy ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
The Other ◽  
Compound C ◽  
Dimensional Network

In the title compound, C14H14F4N2O3S, the central dihydropyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluorobenzene ring displaced by 0.596 (3) Å from the other five atoms. The 2-fluorobenzene ring is positioned axially and bisects the pyrimidine ring with a dihedral angle of 70.92 (8)°. The molecular conformation is stabilized by an intramolecular O—H...O hydrogen bond, generating anS(6) ring. The crystal structure features C—H...F, N—H...S and N—H...O hydrogen bonds, which link the molecules into a three-dimensional network.

(E)-1-[4-(2,4-Dihydroxybenzylideneamino)phenyl]ethanone sesquihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. o4457-o4457 ◽  
Author(s):  
Arzu Özek ◽  
Çiğdem Albayrak ◽  
Mustafa Odabaşoğlu ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Organic Molecule ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Dimensional Network ◽  
Ring Motif

The asymmetric unit of the title compound, C15H13NO3·1.5H2O, consists of one ethanone molecule, one water molecule and one half-molecule of water. The organic molecule is a phenol–imine tautomer, as evidenced from C—O, C—N and C—C bond lengths and it is stabilized by an intramolecular O—H...N hydrogen bond which generates an S(6) ring motif. It is nearly planar, with a dihedral angle of 1.40 (10)° between the two aromatic rings. Molecules are linked by three intermolecular O—H...O hydrogen bonds, forming dimers, and are further linked by C—H...π interactions, forming a three-dimensional network.

scholarly journals Crystal structure of bis(2-methyl-1H-imidazol-3-ium) dihydroxidobis(oxalato-κ2O1,O2)stannate(IV) monohydrate

2016 ◽  
Vol 72 (3) ◽  
pp. 355-357 ◽  
Author(s):  
Mouhamadou Birame Diop ◽  
Libasse Diop ◽  
Laurent Plasseraud ◽  
Thierry Maris
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Organic Cations ◽  
Asymmetric Unit ◽  
Dimensional Network

In the structure of the hydrated title salt, (C4H7N2)2[Sn(C2O4)2(OH)2]·H2O, the asymmetric unit comprises one stannate(IV) dianion, two organic cations and one water molecule of crystallization. The [Sn(C2O4)2(OH)2]2−dianion consists of an SnIVatom chelated by two oxalate anions and coordinated by two OH−ligands in acisoctahedral arrangement. Neighbouring anions are connected through O—H...O hydrogen bonds between hydroxide groups and non-coordinating oxalate O atoms into layers expanding parallel to (100). In addition, cations and anions are linked through N—H...O hydrogen bonds, and the water molecule bridges two anions with two O—H...O hydrogen bonds and is also the acceptor of an N—H...O hydrogen bond with one of the cations. Weak C—H...O hydrogen bonds are also observed. The intricate hydrogen bonding leads to the formation of a three-dimensional network.

scholarly journals Caesium tetramethylammonium dodecahydrido-closo-dodecaborate monohydrate

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Thomas Schleid
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Coordination Sphere ◽  
Three Dimensional ◽  
Double Salt ◽  
Asymmetric Unit ◽  
Dihydrogen Bonds ◽  
Dimensional Network

In the crystal structure of the hydrated double salt, Cs+·[N(CH3)4]+·[B12H12]2−·H2O, the asymmetric unit contains one caesium and one tetramethylammonium cation, one dodecahydrido-closo-dodecaborate anion and one water molecule. The Cs+cation is coordinated tetrahedrally by four [B12H12]2−clusters, with the water molecule completing the coordination sphere. The tetramethylammonium cation is surrounded distorted octahedrally by six [B12H12]2−anions. The crystal structure is stabilized by a three-dimensional network of O—H...H—B and C—H...H—B dihydrogen bonds.

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.

scholarly journals 4-Nitroanilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate

2013 ◽  
Vol 69 (11) ◽  
pp. o1609-o1609
Author(s):  
P. K. Sivakumar ◽  
M. Krishna Kumar ◽  
G. Chakkaravarthi ◽  
R. Mohan Kumar ◽  
R. Kanagadurai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Carboxyl Group ◽  
Hydrated Salt ◽  
Dimensional Network ◽  
Hydroxy Groups ◽  
Ring Motif

In the title hydrated salt, C6H7N2O2+·C7H5O6S−·H2O, the benzene ring of the cation makes a dihedral angle of 1.32 (19)° with the attached nitro group. In the anion, an intramolecular O—H...O hydrogen bond with anS(6) ring motif is formed between the carboxyl and hydroxy groups; the dihedral angle between the carboxyl group and the benzene ring is 8.76 (8)°. The crystal structure exhibits intermolecular N—H...O, O—H...O, C—H...O, and π–π [centroid–centroid distances = 3.6634 (9) and 3.7426 (9) Å] interactions to form a three-dimensional network.

Darstellung und Kristallstruktur von K2Sb4S7 · H2O / Preparation and Crystal Structure of K2Sb4S7 · H2O

1979 ◽  
Vol 34 (3) ◽  
pp. 383-385 ◽  
Author(s):  
Brigitte Eisenmann ◽  
Herbert Schäfer
Keyword(s):  
Crystal Structure ◽  
Free Electron ◽  
Electron Pair ◽  
Three Dimensional ◽  
The Other ◽  
Water Molecules ◽  
Triclinic System ◽  
Dimensional Network ◽  
Free Electron Pair

Abstract K2Sb4S7 · H2O crystallizes in the triclinic system with a = 1171.4(5) pm, b = 952.0(5) pm, c = 715.6(5) pm and α = 99.36(5)°, β = 86.80(5)°, γ= 103.48(5)°. One half of the Sb atoms has three sulfur neighbours forming with the free electron pair a ψ-ShS3 tetrahedron, while the other half is coordinated by four S atoms to build a ψ-trigonal SbS4 bipyramid. These polyhedra are connected by common edges and corners to a three-dimensional network with two types of channels, in which either K+ ions only or K+ ions and water molecules are located.

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