scholarly journals Crystal structure of 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium 2-(4-isobutylphenyl)propanoate: a simple organic salt of racemic ibuprofen

2015 ◽  
Vol 71 (8) ◽  
pp. 923-925
Author(s):  
Benyong Lou
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Acid Group ◽  
Organic Salt ◽  
Carboxylic Acid Group ◽  
Racemic Ibuprofen

In the title organic salt of ibuprofen with trometamol, C4H12NO3+·C13H17O2−, the carboxylic acid group of ibuprofen has transferred its proton to the amino N atom of trometamol. In the crystal, the trometamol cations are linkedviaN—H...O hydrogen bonds, forming chains along [001]. To these chains are attached the ibuprofen anionsviaO—H...O and N—H...O hydrogen bonds. The chains are linkedviafurther N—H...O and O—H...O hydrogen bonds, forming sheets parallel to (100). Two C atoms of the propanoate substituent in the ibuprofen anion are disordered over two sets of sites and were refined with a fixed occupancy ratio of 0.7:0.3.

scholarly journals Crystal structure of (E)-4-{2-[4-(allyloxy)phenyl]diazenyl}benzoic acid

2014 ◽  
Vol 70 (12) ◽  
pp. 499-502
Author(s):  
Md. Lutfor Rahman ◽  
Mashitah Mohd. Yusoff ◽  
Jamil Ismail ◽  
Huey Chong Kwong ◽  
Ching Kheng Quah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzoic Acid ◽  
Title Compound ◽  
Acid Group ◽  
Dihedral Angles ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Benzene Rings

The title compound, C16H14N2O3, has anEconformation about the azobenzene [—N=N– = 1.2481 (16) Å] linkage. The benzene rings are almost coplanar [dihedral angle = 1.36 (7)°]. The O atoms of the carboxylic acid group are disordered over two sets of sites and were refined with an occupancy ratio of 0.5:0.5. The two disordered components of the carboxylic acid group make dihedral angles of 1.5 (14) and 3.8 (12)° with the benzene ring to which they are attached. In the crystal, molecules are linkedviapairs of O—H...O hydrogen bonds, forming inversion dimers. The dimers are connectedviaC—H...O hydrogen bonds, forming ribbons lying parallel to [120]. These ribbons are linkedviaC—H...π interactions, forming slabs parallel to (001).

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 of (E)-2-[(4-hydroxybenzylidene)azaniumyl]benzoate

2014 ◽  
Vol 70 (9) ◽  
pp. o1008-o1008 ◽  
Author(s):  
M. Nawaz Tahir ◽  
Abdul Haleem Khan ◽  
Hazoor Ahmad Shad
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Schiff Base ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Dihedral Angle ◽  
Acid Group ◽  
Aromatic Rings ◽  
Carboxylic Acid Group

The title Schiff base, C14H11NO3, crystallizes as a zwitterion (i.e.proton transfer from the carboxylic acid group to the imine N atom). The dihedral angle between the aromatic rings is 19.59 (6)° and an intramolecular N—H...O hydrogen bond closes anS(6) ring. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds generateR24(24) loops. The dimers are linked by C—H...O interactions, generating (211) sheets.

scholarly journals Crystal structure of 4-aminobenzoic acid–4-methylpyridine (1/1)

2015 ◽  
Vol 71 (2) ◽  
pp. o125-o126 ◽  
Author(s):  
M. Krishna Kumar ◽  
P. Pandi ◽  
S. Sudhahar ◽  
G. Chakkaravarthi ◽  
R. Mohan Kumar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Acid Group ◽  
Aminobenzoic Acid ◽  
Carboxylic Acid Group ◽  
Title 1 ◽  
Bond Forming

In the title 1:1 adduct, C6H7N·C7H7NO2, the carboxylic acid group is twisted at an angle of 4.32 (18)° with respect to the attached benzene ring. In the crystal, the carboxylic acid group is linked to the pyridine ring by an O—H...N hydrogen bond, forming a dimer. The dimers are linked by N—H...O hydrogen bonds, generating (010) sheets.

scholarly journals Crystal structure of (2S,4S)-5,5-dimethyl-2-(pyridin-2-yl)-1,3-thiazolidine-4-carboxylic acid

2014 ◽  
Vol 70 (12) ◽  
pp. o1264-o1264
Author(s):  
Payel Laskar ◽  
Naoto Kuwamura ◽  
Nobuto Yoshinari ◽  
Takumi Konno
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Acid Group ◽  
Chain Structure ◽  
Helical Chain ◽  
Carboxylic Acid Group ◽  
Carboxylic Acid Groups ◽  
Compound C ◽  
Thiazolidine Ring

In the title compound, C11H14N2O2S, the thiazolidine ring has an envelope conformation with the C atom bonded to the carboxylic acid group at the flap. Two C atoms of the thiazolidine ring adoptSconformations. In the crystal, O—H...N hydrogen bonds between the amine and carboxylic acid groups construct a helical chain structure along thea-axis direction. The chains are further connectedviaweak C—H...π contacts, forming a layer parallel to theacplane.

scholarly journals Crystal structure of 2-benzenesulfonamido-3-hydroxypropanoic acid

2015 ◽  
Vol 71 (11) ◽  
pp. o902-o903
Author(s):  
Nabila Jabeen ◽  
Misbah Mushtaq ◽  
Muhammad Danish ◽  
Muhammad Nawaz Tahir ◽  
Muhammad Asam Raza
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Acid Group ◽  
Carboxylic Acid Group ◽  
Sulfonyl Group ◽  
Compound C

In the title compound, C9H11NO5S, the O=S=O plane of the sulfonyl group is twisted at a dihedral angle of 52.54 (16)° with respect to the benzene ring. The dihedral angle between the carboxylic acid group and the benzene ring is 49.91 (16)°. In the crystal, C—H...O, N—H...O and O—H...O hydrogen bonds link the molecules into (001) sheets.

scholarly journals Crystal structure of 4,4′-(ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate)

2014 ◽  
Vol 70 (11) ◽  
pp. o1170-o1170
Author(s):  
Jing Wu ◽  
Long-Guan Zhu
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Sulfonic Acid ◽  
Acid Group ◽  
Inversion Symmetry ◽  
Sulfonic Acid Group ◽  
Carboxylic Acid Group ◽  
Molecular Salt

In the title molecular salt, C12H12N22+·2C7H5O5S−, the complete dication is generated by crystallographic inversion symmetry. In the anion, the sulfonic acid group is deprotonated and the dihedral angle between the planes of the carboxylic acid group and the benzene ring is 12.41 (11)°. In the crystal, the anions are linked into inversion dimers by pairs of O—H...O hydrogen bonds, which generateR22(16) loops. The dications link the anion dimers into [10-2] chainsviaN—H...O hydrogen bonds.

scholarly journals Crystal structure of 3-acetoxy-2-methylbenzoic acid

2015 ◽  
Vol 71 (7) ◽  
pp. o474-o474
Author(s):  
Matheswaran Saranya ◽  
Annamalai Subashini ◽  
Chidambaram Arunagiri ◽  
Packianathan Thomas Muthiah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Acid Group ◽  
Acetoxy Group ◽  
Carboxylic Acid Group ◽  
Graph Set ◽  
Title Molecule

In the title molecule, C10H10O4, the carboxylic acid group is twisted by 11.37 (15)° from the plane of the benzene ring and the acetoxy group is twisted from this plane by 86.60 (17)°. In the crystal, molecules are linked by pairs of O—H...O hydrogen bonds, forming inversion dimers with the expectedR22(8) graph-set motif.

scholarly journals Crystal structure of 3-ethynylbenzoic acid

2015 ◽  
Vol 71 (10) ◽  
pp. o750-o751
Author(s):  
Chiara Venturini ◽  
Nicolas Ratel-Ramond ◽  
Andre Gourdon
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Acid Group ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Acid Acid ◽  
Ring Motif

In the title compound, C9H6O2, the carboxylic acid group is almost in the plane of the benzene ring, making a dihedral angle of 2.49 (18)°. In the crystal, molecules are linked by pairs of O—H...O hydrogen bonds, forming classical acid–acid inversion dimers, with anR22(8) ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds forming chains, enclosingR22(16) ring motifs, propagating along thec-axis direction.

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®).

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