scholarly journals (2R,3R)-3-O-Benzoyl-N-benzyltartramide

2012 ◽  
Vol 68 (6) ◽  
pp. o1891-o1892
Author(s):  
Izabela D. Madura ◽  
Janusz Zachara ◽  
Urszula Bernaś ◽  
Halina Hajmowicz ◽  
Ludwik Synoradzki
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Conformation ◽  
Layer Structure ◽  
Supramolecular Assembly ◽  
Double Layers ◽  
Carbonyl Groups ◽  
Compound C ◽  
Double Layer Structure ◽  
Oxobutanoic Acid ◽  
Amide Carbonyl

The title compound, C18H17NO6 [systematic name: (2R,3R)-4-benzylamino-2-benzoyloxy-3-hydroxy-4-oxobutanoic acid], is the first structurally characterized unsymmetrical monoamide–monoacyl tartaric acid derivative. The molecule shows a staggered conformation around the tartramide Csp3 —Csp3 bond with trans-oriented carboxyl and amide groups. The molecular conformation is stabilized by an intramolecular N—H...O hydrogen bond. In the crystal, molecules are linked by O—H...O hydrogen bonds between the carboxyl and amide carbonyl groups, forming translational chains along [001]. Further O—H...O and N—H...O hydrogen bonds as well as weaker C—H...O and C—H...π intermolecular interactions extend the supramolecular assembly into a double-layer structure parallel to (100). There are no directional interactions between the double layers.

Crystal structure of pomalidomide Form I, C13H11N3O4

2021 ◽  
pp. 1-6
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Double Layers ◽  
Carbonyl Groups ◽  
Hydrogen Atoms ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Amine Hydrogen

The crystal structure of pomalidomide Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Pomalidomide Form I crystallizes in the space group P-1 (#2) with a = 7.04742(9), b = 7.89103(27), c = 11.3106(6) Å, α = 73.2499(13), β = 80.9198(9), γ = 88.5969(6)°, V = 594.618(8) Å3, and Z = 2. The crystal structure is characterized by the parallel stacking of planes parallel to the bc-plane. Hydrogen bonds link the molecules into double layers also parallel to the bc-plane. Each of the amine hydrogen atoms acts as a donor to a carbonyl group in an N–H⋯O hydrogen bond, but only two of the four carbonyl groups act as acceptors in such hydrogen bonds. Other carbonyl groups participate in C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

scholarly journals 4-[(4-Bromophenyl)amino]-2-methylidene-4-oxobutanoic acid

2014 ◽  
Vol 70 (7) ◽  
pp. o779-o780
Author(s):  
B. Narayana ◽  
Prakash S. Nayak ◽  
Balladka K. Sarojini ◽  
Jerry P. Jasinski
Keyword(s):  
Hydrogen Bonds ◽  
Amide Group ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Carboxylic Acid Groups ◽  
Compound C ◽  
Oxobutanoic Acid ◽  
The Mean ◽  
Graph Set ◽  
Independent Molecules

In the title compound, C11H10BrNO3, two independent molecules (AandB) crystallize in the asymmetric unit. The dihedral angles between the mean planes of the 4-bromophenyl ring and amide group are 24.8 (7) in moleculeAand 77.1 (6)° in moleculeB. The mean plane of the methylidene group is further inclined by 75.6 (4) in moleculeAand 72.5 (6)° in moleculeBfrom that of the amide group. In the crystal, N—H...O hydrogen bonds formed by amide groups and O—H...O hydrogen bonds formed by carboxylic acid groups are observed and supported additionally by weak C—H...O interactions between the methylidene and amide groups. Together, these link the molecules into chains of dimers along [110] and formR22(8) graph-set motifs.

scholarly journals 2-[2-(2-Nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl]-3-phenylpropan-1-ol

2014 ◽  
Vol 70 (5) ◽  
pp. o621-o621
Author(s):  
Yizhen Li ◽  
Pu Mao ◽  
Yongmei Xiao ◽  
Liangru Yang ◽  
Lingbo Qu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Imidazole Ring ◽  
Dihedral Angles ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C

In the title compound, C30H25N3O3, the central imidazole ring forms dihedral angles of 77.34 (6), 12.56 (6) and 87.04 (6)°, respectively, with theo-nitrobenzene ring and the phenyl substituents in the 5- and 4-positions. The molecular conformation is stabilized by weak intramolecular C—H...π interactions. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming chains running parallel to theb-axis direction.

scholarly journals Crystal structure of diethyl [(4-chloroanilino)(4-hydroxyphenyl)methyl]phosphonateN,N-dimethylformamide monosolvate

2014 ◽  
Vol 70 (9) ◽  
pp. o919-o920
Author(s):  
Qing-Ming Wang ◽  
Ming-Juan Zhu ◽  
Jin-Ming Yang ◽  
Shan-Shan Wang ◽  
Yan-Fang Shang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Double Layers ◽  
Aromatic Rings ◽  
Compound C

In the title compound, C17H21ClNO4P·C3H7NO, the dihedral angle formed by the aromatic rings is 83.98 (7)°. In the crystal, O—H...O, N—H...O and C—H...O hydrogen bonds link the molecules into double layers parallel to (011).

scholarly journals One-pot synthesis of (1RS,21SR)-diethyl 2-[23-amino-22-ethoxycarbonyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.02,7.015,20]pentacosa-2,4,6,15(20),16,18,22-heptaen-25-yl]but-2-endioate

2018 ◽  
Vol 74 (9) ◽  
pp. 1281-1284
Author(s):  
Thi Thanh Van Tran ◽  
Tuan Anh Le ◽  
Hong Hieu Truong ◽  
Thi Nhung Dao ◽  
Anatoly T. Soldatenkov ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Conformation ◽  
Michael Reaction ◽  
Biological Activities ◽  
Boat Conformation ◽  
One Pot ◽  
Computer Prediction ◽  
Compound C ◽  
Intramolecular Hydrogen ◽  
The Michael Reaction

The title compound, C30H34N2O9 (4), is a product of the Michael reaction of azacrown ether with dimethyl acetylenedicarboxylate modified by an addition of NH3 (aq.) at 298 K. The aza-14-crown-4-ether ring adopts a bowl conformation. The dihedral angle between the planes of the benzene rings fused to the aza-14-crown-4-ether moiety is 8.65 (5)°. The tetrahydropyridine ring has a boat conformation. The molecular conformation is supported by one N—H...O and two C—H...O intramolecular hydrogen bonds. Both heterocyclic and amino N atoms have essentially planar configurations (sums of the bond angles are 359.35 and 358.00°). Compound 4 crystallizes as a racemate consisting of enantiomeric pairs of the 1R,21S diastereomer. In the crystal, molecules of 4 are connected by N—H...O hydrogen bonds, forming chains along [100]. According to the PASS program (computer prediction of biological activities), compound 4 may exhibit antiallergic (72% probability) and antiasthmatic (67%) activity, as well as be a membrane permeability inhibitor (65%).

scholarly journals Crystal stucture of methyl 2-({[2-(methoxycarbonyl)phenyl]carbamoyl}amino)benzoate

2015 ◽  
Vol 71 (5) ◽  
pp. o297-o298 ◽  
Author(s):  
Hasna Yassine ◽  
Mostafa Khouili ◽  
Lahcen El Ammari ◽  
Mohamed Saadi ◽  
El Mostafa Ketatni
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Conformation ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Compound C ◽  
Benzene Rings

In the title compound, C17H16N2O5, the dihedral angles between the central urea [N—C(=O)—N] fragment and its attached benzene rings are 20.20 (14) and 24.24 (13)°; the dihedral angle between the aromatic rings is 42.1 (1)°. The molecular conformation is consolidated by two intramolecular N—H...O hydrogen bonds, which both generateS(6) rings. In the crystal, inversion dimers linked by pairs of C—H...O interactions generateR22(14) loops. The dimers are linked by further C—H...O interactions into (011) sheets.

scholarly journals (E)-2-(4-Benzyloxy-2-hydroxybenzylidene)-N-methylhydrazinecarbothioamide

2014 ◽  
Vol 70 (2) ◽  
pp. o112-o113
Author(s):  
N. R. Sajitha ◽  
M. Sithambaresan ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Compound C ◽  
Benzene Rings

The molecule of the title compound, C16H17N3O2S, adopts anEconformation with respect to the azomethine C=N bond. The hydrazinecarbothioamide fragment is close to planar, with a largest deviation from the least-squares plane of 0.079 (2) Å for the hydrazide N atom. This fragment forms a dihedral angle of 9.43 (9)° with the central benzene ring. The benzene rings are inclined to one another by 67.55 (12)°. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond involving the azomethine N atom. In the crystal, molecules are linked through weak N—H...S and N—H...O hydrogen bonds into double ribbons along [010]. The crystal packing also features C—H...π interactions.

scholarly journals 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate

2012 ◽  
Vol 68 (6) ◽  
pp. o1965-o1966 ◽  
Author(s):  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Muhammad N. Tahir ◽  
Antar A. Abdelhamid ◽  
Mustafa R. Albayati
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Layer Structure ◽  
Maximum Deviation ◽  
Pyran Ring ◽  
Compound C ◽  
Cyclohexene Ring ◽  
The Mean ◽  
Graph Set ◽  
Puckering Parameters

In the title compound, C18H17ClN2O2·C3H6O, the 4H-pyran ring is nearly planar [maximum deviation = −0.108 (1) Å] and the cyclohexene ring is puckered [puckering parameters Q T = 0.4596 (17) Å, θ = 55.9 (2)° and φ = 226.5 (3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35 (7)°] and is almost coplanar with the mean plane of the cyclohexene ring [dihedral angle = 8.64 (7)°]. In the crystal, inversion-related main molecules are linked into dimers by pairs of N—H...N hydrogen bonds, generating an R 2 2(12) graph-set motif. These dimers are further connected by N—H...O and C—H...N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the molecules within the layers interact with each other via C—H...π interactions.

scholarly journals 6-(Hex-5-enyloxy)naphthalene-2-carboxylic acid

2014 ◽  
Vol 70 (6) ◽  
pp. o696-o697
Author(s):  
Md. Lutfor Rahman ◽  
H. T. Srinivasa ◽  
Mashitah Mohd. Yusoff ◽  
Huey Chong Kwong ◽  
Ching Kheng Quah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Carbonyl Groups ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H18O3, comprises three independent molecules with similar geometries. In each molecule, the carbonyl group is twisted away from the napthalene ring system, making dihedral angles of 1.0 (2), 1.05 (19)° and 1.5 (2)°. The butene group in all three molecules are disordered over two sets of sites, with a refined occupancy ratio of 0.664 (6):0.336 (6). In the crystal, molecules are oriented with respect to their carbonyl groups, forming head-to-head dimersviaO—H...O hydrogen bonds. Adjacent dimers are further interconnected by C—H...O hydrogen bonds into chains along thea-axis direction. The crystal structure is further stabilized by weak C—H...π interactions.

scholarly journals (2Z)-2-{[N-(2-Formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methylphenyl)prop-2-enenitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1084-o1084
Author(s):  
D. Kannan ◽  
M. Bakthadoss ◽  
R. Madhanraj ◽  
S. Murugavel
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Motif

In the title compound, C25H22N2O3S, the sulfonyl-bound benzene ring forms dihedral angles of 36.8 (2) and 81.4 (2)°, respectively, with the formylbenzene and methylbenzene rings. The molecular conformation is stabilized by an intramolecular C—H...O hydrogen bond, which generates anS(5) ring motif. The crystal packing is stabilized by C—H...O hydrogen bonds, which generateC(11) chains along thebaxis. The crystal packing is further stabilized by π–π interactions [centroid–centroid distance = 3.927 (2) Å].

Sign in / Sign up

Export Citation Format

Share Document