scholarly journals Epalrestat tetrahydrofuran monosolvate: crystal structure and phase transition

2017 ◽  
Vol 73 (7) ◽  
pp. 941-944 ◽  
Author(s):  
Daiki Umeda ◽  
Okky Dwichandra Putra ◽  
Mihoko Gunji ◽  
Kaori Fukuzawa ◽  
Etsuo Yonemochi
Keyword(s):  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Acid Group ◽  
X Ray Diffraction ◽  
Crystal Forms ◽  
X Ray ◽  
Carboxylic Acid Groups ◽  
Solvate Molecule ◽  
Important Drug

The title compound, epalrestat {systematic name: (5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-acetic acid}, crystallized as a tetrahydrofuran monosolvate, C15H13NO3S2·C4H8O. Epalrestat, an important drug for diabetic neuropathy, has been reported to exist in polymphic, solvated and co-crystal forms. In the molecule reported here, the phenyl ring is inclined to the rhodamine ring by 22.31 (9)°, and the acetic acid group is almost normal to the rhodamine ring, making a dihedral angle of 88.66 (11)°. In the crystal, pairs of O—H...O hydrogen bonds are observed between the carboxylic acid groups of epalerstat molecules, forming inversion dimers with anR22(8) loop. The dimers are linked by pairs of C—H...O hydrogen bonds, forming chains along [101]. The solvate molecules are linked to the chain by a C—H...O(tetrahydrofuran) hydrogen bond. A combination of thermal analysis and powder X-ray diffraction revealed that title compound desolvated into epalerstat Form II. One C atom of the tetrahydrofuran solvate molecule is positionally disordered and has a refined occupancy ratio of 0.527 (18):0.473 (18).

Systhesis, Characterization and Spectroscopic Properties of (2E,6E)-2,6-Bis(2,3,4-tri-methoxy-benzylidene)cyclohexanone

2011 ◽  
Vol 396-398 ◽  
pp. 2338-2341
Author(s):  
Xing Chuan Wei ◽  
Zhi Li Liu ◽  
Kun Zhang ◽  
Zhi Yun Du ◽  
Xi Zheng
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Spectroscopic Properties ◽  
Spectral Studies ◽  
Double Bonds ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography

In this paper, (2E,6E)-2,6-Bis(2,3,4-tri-methoxy -benzylidene)cyclohexanone (omitted as tmbcho) (1) was obtained by the reaction of acetic acid, tetrahydrofuran, cyclohexanone and 2,3,4-tri-methoxy-benzaldehyde. Three non-classic hydrogen bonds were observed in the compound. X-ray crystallography shows that the crystal structure is stabilized by intermolecular C-H•••π interactions and it contains plenty of conjugated double bonds. The title compound was characterized by UV-vis and fluorescent spectral studies.

scholarly journals 2-(1H-Tetrazol-1-yl)acetic acid monohydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o2561-o2561
Author(s):  
Wen-Xiang Wang
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Acid Group ◽  
Two Dimensional ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Dimensional Network

The crystal structure of the title compound, C3H4N4O2·H2O, exhibits O—H...O and O—H...N hydrogen bonds, which lead to the formation of a two-dimensional network parallel to thebcplane. The dihedral angle between the ring and the carboxylic acid group is 84.6 (14)°.

scholarly journals Crystal structure, synthesis and thermal properties of bis(4-benzoylpyridine-κN)bis(isothiocyanato-κN)bis(methanol-κN)iron(II)

2020 ◽  
Vol 76 (2) ◽  
pp. 276-280
Author(s):  
Carsten Wellm ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Thermal Properties ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Aged Sample ◽  
X Ray Diffraction ◽  
Pure Sample ◽  
X Ray ◽  
Structure Synthesis ◽  
Solvent Molecules

In the crystal structure of the title compound, [Fe(NCS)2(C12H9NO)2(CH4O)2], the FeII cations are octahedrally coordinated by two N atoms of 4-benzoylpyridine ligands, two N atoms of two terminal isothiocyanate anions and two methanol molecules into discrete complexes that are located on centres of inversion. These complexes are linked via intermolecular O—H...O hydrogen bonds between the methanol O—H H atoms and the carbonyl O atoms of the 4-benzoylpyridine ligands, forming layers parallel to (101). Powder X-ray diffraction proved that a pure sample was obtained but that this compound is unstable and transforms into an unknown crystalline phase within several weeks. However, the solvent molecules can be removed by heating in a thermobalance, which for the aged sample as well as the title compound leads to the formation of a compound with the composition Fe(NCS)2(4-benzoylpyridine)2, which exhibits a powder pattern that is similar to that of Mn(NCS)2(4-benzoylpyridine)2.

2-(3-Methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid

2007 ◽  
Vol 63 (11) ◽  
pp. o4378-o4378 ◽  
Author(s):  
Rafal Kruszynski ◽  
Agata Trzesowska ◽  
Magdalena Przybycin ◽  
Kamil Gil ◽  
Maria Dobosz
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Acid Group ◽  
Interatomic Distances ◽  
Compound C

All interatomic distances in the title compound, C5H7N3O2S, are normal. The 1,2,4-triazoline ring is planar and it is inclined at 78.61 (7)° to the planar acetic acid group. The molecules of the title compound are connected via O—H...N hydrogen bonds into zigzag chains along the [101] direction and by N—H...S hydrogen bonds into a three-dimensional net. In addition, a weak C—H...O hydrogen bond can also be found in the structure.

5-Fluorouracil-1-acetic acid

2006 ◽  
Vol 62 (4) ◽  
pp. o1504-o1506 ◽  
Author(s):  
Jian-Qiang Qu ◽  
Ling Qu ◽  
Xiao-Fei Jia
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Acid Group ◽  
Compound C ◽  
Dimensional Network

In the title compound, C6H5FN2O4, the acetic acid group lies out of the pyrimidine plane. In the crystal structure, molecules are connected by intermolecular N—H...O, O—H...O and C—H...O hydrogen bonds, forming a three-dimensional network.

scholarly journals (3-Ammonio-2,2-dimethyl-propyl)carbamate Dihydrate

Molbank ◽  
10.3390/m1015 ◽  
2018 ◽  
Vol 2018 (3) ◽  
pp. M1015
Author(s):  
Jaqueline Heimgert ◽  
Dennis Neumann ◽  
Guido Reiss
Keyword(s):  
Hydrogen Bond ◽  
Raman Spectroscopy ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Chain Structure ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Title Molecule ◽  
Intramolecular Hydrogen

(3-Ammonio-2,2-dimethylpropyl)carbamate dihydrate was synthesised. The title compound was characterised by single crystal X-ray diffraction and IR-/Raman-spectroscopy. It has been demonstrated that a mixture of dilute acetic acid and 2,2-dimethyl-1,3-diaminopropane is able to capture CO2 spontaneously from the atmosphere. An intramolecular hydrogen bond stabilises the conformation of the ylide-type title molecule. Intermolecular hydrogen bonds between all moieties connect them to a strand-type chain structure.

Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones

2009 ◽  
Vol 65 (3) ◽  
pp. 350-354 ◽  
Author(s):  
A. Le Bail ◽  
D. Bazin ◽  
M. Daudon ◽  
A. Brochot ◽  
V. Robbez-Masson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Rat Kidney ◽  
Urinary Stones ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
Calcium Tartrate ◽  
Network Of Hydrogen Bonds

The title compound, [Ca(C4H4O6)]·4H2O, calcium tartrate tetrahydrate, is a new triclinic centrosymmetric form identified in rat kidney calculus. The crystal structure was determined from powder and single-crystal X-ray diffraction. The four water molecules belong to one square face of the Ca-atom coordination (a square antiprism), the four O atoms of the second square face coming from two tartrate anions, building infinite chains alternating Ca atom polyhedra and tartrate anions along a, with the chains cross-linked by a network of hydrogen bonds.

Synthesis and Crystal Structure of [Zn(C14H12N2)(HCO2)2]•2H2O

2011 ◽  
Vol 279 ◽  
pp. 174-178
Author(s):  
Sheng Liang Ni ◽  
Yue Meng ◽  
Pei Song Tang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
X Ray Diffraction ◽  
Complex Molecules ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Phenanthroline Ligand ◽  
Packing Interactions ◽  
3D Framework

Reactions of a freshly prepared Zn(OH)2-2x(CO3)x×yH2O precipitate, formic acid with 2,9’-dimethyl-1,10’-phenanthroline in CH3OH/H2O afforded [Zn(C14H12N2)(HCO2)2]·2H2O. The title compound was structurally characterized by X-ray diffraction methods. It consists of complex molecules [Zn(C14H12N2)(HCO2)2] in which Zn atoms are hexa-coordinated by two N atoms of one phenanthroline ligand and four O atoms of two bidentate formate groups. In the crystal, molecules are connected by O–H···O hydrogen bonds forming layers parallel to (010), and the resulting layers are further linked 3D framework along [100] by π-π packing interactions.

scholarly journals Crystal structure and absolute configuration of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

2015 ◽  
Vol 71 (9) ◽  
pp. 1013-1016 ◽  
Author(s):  
Mario A. Macías ◽  
Leopoldo Suescun ◽  
Enrique Pandolfi ◽  
Valeria Schapiro ◽  
Gaurao D. Tibhe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Absolute Configuration ◽  
Title Compound ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C ◽  
The Mean

The absolute configuration of the title compound, C10H16O4, determined as 3aS,4S,5R,7aRon the basis of the synthetic pathway, was confirmed by X-ray diffraction. The molecule contains a five- and a six-membered ring that adopt twisted and envelope conformations, respectively. The dihedral angle between the mean planes of the rings is 76.80 (11)° as a result of theircis-fusion. In the crystal, molecules are linked by two pairs of O—H...O hydrogen bonds, forming chains along [010]. These chains are further connected by weaker C—H...O interactions along [100], creating (001) sheets that interact only by weak van der Waals forces.

catena-Poly[[nickel(II)-μ2-[1,3-bis(imidazol-1-ylmethyl)benzene-κ2N3:N3′]-μ2-(5-carboxybenzene-1,3-dicarboxylato-κ4O1,O1′:O3,O3′)] 0.41-hydrate]

2012 ◽  
Vol 68 (12) ◽  
pp. m336-m339 ◽  
Author(s):  
Xiao-Dan Wang ◽  
Guang-Feng Hou ◽  
Ying-Hui Yu ◽  
Jin-Sheng Gao
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Triangular Prism ◽  
Supramolecular Framework ◽  
Bidentate Ligands ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray

The title compound, {[Ni(C9H4O6)(C14H14N4)]·0.41H2O}n, exhibits a three-dimensional hydrogen-bonded supramolecular framework. The NiIIcation is six-coordinated in a distorted triangular prism defined by two N atoms from two 1,3-bis(imidazol-l-ylmethyl)benzene (bix) ligands and four O atoms from two 5-carboxybenzene-1,3-dicarboxylate (HBTC) dianions. The bix molecules and HBTC dianions both act as bidentate ligands, linking the NiIIcations to form a one-dimensional coordination polymer. A two-dimensional wave-like net is constructed by O—H...O hydrogen bonds linking adjacent chains. Partially occupied solvent water molecules fill the cavities and link these layers to form a three-dimensional supramolecular structureviaO—H...O hydrogen bonds. The title compound was also characterized by powder X-ray diffraction and thermogravimetric analysis.

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