scholarly journals Crystal structure of isopropyl 2-hydroxy-2-phenylacetate: a pharmacopoeia reference standard

2017 ◽  
Vol 73 (5) ◽  
pp. 771-773
Author(s):  
Ivan Isaiev ◽  
Svitlana Shishkina ◽  
Igor Ukrainets ◽  
Elena Bevz
Keyword(s):  
Crystal Structure ◽  
Neuropathic Pain ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Reference Standard ◽  
Diabetic Neuropathic Pain ◽  
Compound C

The title compound, C11H14O3, is used as a pharmacopoeia reference standard for determining impurities in the drug Pregabalin, used for the treatment of epilepsy and diabetic neuropathic pain. The molecule is far from being planar, with the dihedral angle between the planes of the aromatic ring and the carboxyl fragment (O—C=O) being 76.1 (6)°. The isopropyl substituent is located in a synperiplanar position relative to the C=O bond and is turned so that the C—O—C—H torsion angle is −43.7°. In the crystal, bifurcated O—H...(O,O) hydrogen bonds, enclosingR12(5) ring motifs, lead to the formation of chains propagating along thec-axis direction. Inversion-related chains are linked by the C—H...O hydrogen bonds, forming undulating layers lying parallel to thebcplane.

1-Benzoyl-3-(4-chlorophenyl)thiourea

2006 ◽  
Vol 62 (4) ◽  
pp. o1419-o1420 ◽  
Author(s):  
M. Khawar Rauf ◽  
Amin Badshah ◽  
Ulrich Flörke ◽  
Aamer Saeed
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Compound C

In the crystal structure of the title compound, C14H11ClN2OS, the dihedral angle between the two aromatic ring planes is 43.93 (6)°. The crystal packing shows dimers formed by intermolecular N—H...S hydrogen bonds which are stacked along [100].

scholarly journals Crystal structure ofN-carbamothioyl-2-methylbenzamide

2015 ◽  
Vol 71 (6) ◽  
pp. o425-o425 ◽  
Author(s):  
Farook Adam ◽  
Nadiah Ameram ◽  
Wai Mun Tan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Compound C

There are two molecules in the asymmetric unit of the title compound, C9H10N2OS. In one, the dihedral angle between the aromatic ring and the carbamothioyl group is 52.31 (7)° and in the other it is 36.16 (6)°. Each molecule features an intramolecular N—H...O hydrogen bond, which generates anS(6) ring and the O and S atoms have anantidisposition. In the crystal, molecules are linked by N—H...S and N—H...O hydrogen bonds, generating separate [130] and [1-30] infinite chains. Weak C—H...O and C—H...S interactions are also observed.

scholarly journals Crystal structure of allylammonium hydrogen succinate at 100 K

2014 ◽  
Vol 70 (9) ◽  
pp. o917-o918 ◽  
Author(s):  
Błażej Dziuk ◽  
Bartosz Zarychta ◽  
Krzysztof Ejsmont
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C

The asymmetric unit of the title compound, C2H8N+·C4H5O4−, consists of two allylammonium cations and two hydrogen succinate anions (Z′ = 2). One of the cations has a near-perfectsyn-periplanar (cis) conformation with an N—C—C—C torsion angle of 0.4 (3)°, while the other is characterized by agaucheconformation and a torsion angle of 102.5 (3)°. Regarding the anions, three out of four carboxilic groups are twisted with respect to the central C–CH2–CH2–C group [dihedral angles = 24.4 (2), 31.2 (2) and 40.4 (2)°], the remaining one being instead almost coplanar, with a dihedral angle of 4.0 (2)°. In the crystal, there are two very short, near linear O—H...O hydrogen bonds between anions, with the H atoms shifted notably from the donor O towards the O...O midpoint. These O—H...O hydrogen bonds form helical chains along the [011] which are further linked to each other through N—H...O hydrogen bonds (involving all the available NH groups), forming layers lying parallel to (100).

scholarly journals 6-Methyl-1-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

2012 ◽  
Vol 68 (6) ◽  
pp. o1768-o1769
Author(s):  
Nasser R. El-Brollosy ◽  
Mohamed I. Attia ◽  
Ali A. El-Emam ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Ethylene Bond

In the title compound, C20H20N2O3, the ten atoms comprising the quinazoline ring are essentially planar (r.m.s. deviation = 0.024 Å), and this plane is almost orthogonal to the terminal phenyl ring [dihedral angle = 82.87 (7)°]. The conformation about the ethylene bond [1.335 (2) Å] is E and there is a significant twist between this residue and the adjacent phenyl ring [C—C—C— torsion angle = −48.4 (3)°]. The crystal structure features centrosymmetric dimeric units linked by pairs of N—H...O hydrogen bonds between the amide groups which lead to eight-membered {...HNCO}2 synthons. These are consolidated into a three-dimensional architecture by C—H...O, C—H...π and π–π interactions [centroid–centroid distances = 3.5087 (8) and 3.5645 (9) Å].

scholarly journals Crystal structure ofN-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-chloroacetamide

2015 ◽  
Vol 71 (3) ◽  
pp. o169-o170
Author(s):  
Shaaban K. Mohamed ◽  
Kyle S. Knight ◽  
Mehmet Akkurt ◽  
Bahgat R. M. Hussein ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Pyridine Ring ◽  
Compound C

In the title compound, C9H9ClN4OS, the dihedral angle between the acetamide moiety and the pyridine ring is 4.83 (12)°. The O=C—C—Cl torsion angle is 46.4 (3)° and an intramolecular C—H...O interaction generates anS(6) ring. In the crystal, molecules are linked by N—H...O, N—H...N and C—H...N hydrogen bonds, generating sheets lying parallel to (120).

scholarly journals Crystal structure of (E)-N-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide monohydrate

2015 ◽  
Vol 71 (6) ◽  
pp. 602-605 ◽  
Author(s):  
H. Purandara ◽  
Sabine Foro ◽  
B. Thimme Gowda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Aromatic Rings ◽  
Hydrogen Atoms ◽  
Torsion Angles ◽  
Compound C ◽  
Corrugated Sheets

The molecule of the title compound, C16H16ClN3O3S·H2O, is L-shaped being bent at the S atom; the S—N—C—C torsion angle is 132.0 (3)°. The central part of the molecule, C—C—N—N=C, is almost linear, with the C—C—N—N and C—N—N=C torsion angles being −174.1 (2) and 176.0 (2)°, respectively. The dihedral angle between thep-toluenesulfonyl ring and the S—N—C—C(=O) segment is 67.5 (4)°, while that between the two aromatic rings is 52.17 (11)°. In the crystal, the water H atom is involved in O—H...O hydrogen bonds with a sulfonamide O atom and the carbonyl O atom. The water O atom is itself hydrogen bonded to both NH hydrogen atoms. These four hydrogen bonds lead to the formation of corrugated sheets lying parallel to (100). There are also weak C—H...O contacts present within the sheets.

scholarly journals 1,3-Dinitrosoimidazolidine

2012 ◽  
Vol 68 (8) ◽  
pp. o2440-o2440
Author(s):  
Augusto Rivera ◽  
Diego Quiroga ◽  
Jaime Ríos-Motta ◽  
Michal Dušek ◽  
Karla Fejfarová
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Spatial Arrangement ◽  
The Other ◽  
Torsion Angles ◽  
Compound C ◽  
Partial Disorder

The title compound, C3H6N4O2, exhibits partial disorder with the refined occupancy ratios of the two components being 0.582 (5):0.418 (5). In the major component, the nitroso groups have a relativesynspatial arrangement [O=N...N=O pseudo-torsion angle = 1.1 (4)°], whereas the other component has anantidisposition [177.6 (1)°]. The N—N=O moieties are almost coplanar with a dihedral angle of 5.3 (3)°, while in the minor occupied set of atoms, this angle is 8 (1)°. In both components, the imidazolidine ring adopts a twisted conformation on the C—C bond and the crystal structure shows the strain of this ring according to the N—CH2—CH2—N torsion angles [25.9 (5) and −23.8 (7)°]. In the crystal, molecules are linked by weak C—H...O hydrogen bonds.

scholarly journals Crystal structure of 4-fluoro-N-[2-(4-fluorobenzoyl)hydrazine-1-carbonothioyl]benzamide

2014 ◽  
Vol 70 (9) ◽  
pp. o915-o916 ◽  
Author(s):  
Syadza Firdausiah ◽  
Ameera Aqeela Salleh Huddin ◽  
Siti Aishah Hasbullah ◽  
Bohari M. Yamin ◽  
Siti Fairus M. Yusoff
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Amide Group ◽  
Compound C

In the title compound, C15H11F2N3O2S, the dihedral angle between the fluorobenzene rings is 88.43 (10)° and that between the central semithiocarbazide grouping is 47.00 (11)°. The dihedral angle between the amide group and attached fluorobenzene ring is 50.52 (11)°; the equivalent angle between the carbonylthioamide group and its attached ring is 12.98 (10)°. The major twists in the molecule occur about the C—N—N—C bonds [torsion angle = −138.7 (2)°] and the Car—Car—C—N (ar = aromatic) bonds [−132.0 (2)°]. An intramolecular N—H...O hydrogen bond occurs, which generates anS(6) ring. In the crystal, the molecules are linked by N—H...O and N—H...S hydrogen bonds, generating (001) sheets. Weak C—H...O and C—H...F interactions are also observed.

scholarly journals Crystal structure of methyl (4R)-4-(4-methoxybenzoyl)-4-{[(1R)-1-phenylethyl]carbamoyl}butanoate

2017 ◽  
Vol 73 (4) ◽  
pp. 503-506 ◽  
Author(s):  
Alejandro Manchado ◽  
Mateo M. Salgado ◽  
Álvaro Vicente ◽  
David Díez ◽  
Francisca Sanz ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Ammonium Nitrate ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Cross Link ◽  
Compound C ◽  
Benzene Rings ◽  
Cerium Iv Ammonium Nitrate

The title compound, C22H25NO5, was prepared by CAN [cerium(IV) ammonium nitrate] oxidation of the corresponding β-lactam. The dihedral angle between the benzene rings is 13.3 (4)° and the C—N—C(=O)—C torsion angle is 176.1 (6)°. In the crystal, amide-C(4) N—H...O and reinforcing C—H...O hydrogen bonds link the molecules into infinite [010] chains. Further C—H...O hydrogen bonds cross-link the chains in thec-axis direction.

scholarly journals Crystal structure of 9-butyl-6-[2-(pyridin-4-yl)ethenyl]carbazol-3-amine

2015 ◽  
Vol 71 (5) ◽  
pp. o345-o346
Author(s):  
Ping Zhang ◽  
Xiang-Yang Bai ◽  
Ting Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Pyridine Ring ◽  
Ring System ◽  
Side Chain ◽  
Asymmetric Unit ◽  
Compound C

The asymmetric unit of the title compound, C23H23N3, consists of two molecules,AandB, with different conformations. In moleculeA, the dihedral angle between the carbazole ring system (r.m.s. deviation = 0.028 Å) and the pyridine ring is 20.28 (9)° and the N—C—C—C torsion angle of the butyl side chain is −63.4 (3)°. The equivalent data for moleculeBare 0.065 Å, 48.28 (11)° and 61.0 (3)°, respectively. In the crystal, the components are connected by weak N—H...N hydrogen bonds, generating [030]C(14) chains of alternatingAandBmolecules.

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