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 Methyl 2,6-diphenyl-1-p-tolyl-4-(p-tolylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate

2012 ◽  
Vol 68 (8) ◽  
pp. o2392-o2393 ◽  
Author(s):  
K. N. Venugopala ◽  
Susanta K. Nayak ◽  
Bharti Odhav
Keyword(s):  
Hydrogen Bonds ◽  
Carbonyl Group ◽  
Title Compound ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Molecular Assembly ◽  
Boat Conformation ◽  
Π Interactions ◽  
Compound C

In the title compound, C33H32N2O2, the tetrahydropyridine ring adopts a boat conformation with the carbonyl group in ans-cisconformation with respect to the C=C bond of the six-membered tetrahydropyridine ring. The molecular conformation is stabilized by intramolecular N—H...O, C—H...O and C—H...π interactions. Formation of centrosymmetric head-to-head dimers is observed through pairwise intermolecular N—H...O hydrogen bonds. Additional weak C—H...O and C—H...π interactions stabilize the three-dimensional molecular assembly.

Two polymorphs ofN-(2-methoxyphenyl)-4-oxo-4H-chromone-3-carboxamide

2013 ◽  
Vol 69 (8) ◽  
pp. 927-933 ◽  
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernanda Borges ◽  
Fernando Cagide
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Amide Group ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Intramolecular Hydrogen Bonds ◽  
Compound C ◽  
Dimensional Network ◽  
Intramolecular Hydrogen

The title compound, C17H13NO4, crystallizes in two polymorphic forms, each with two molecules in the asymmetric unit and in the monoclinic space groupP21/c. All of the molecules have intramolecular hydrogen bonds involving the amide group. The amide N atoms act as donors to the carbonyl group of the pyrone and also to the methoxy group of the benzene ring. The carbonyl O atom of the amide group acts as an acceptor of the β and β′ C atoms belonging to the aromatic rings. These intramolecular hydrogen bonds have a profound effect on the molecular conformation. In one polymorph, the molecules in the asymmetric unit are linked to form dimers by weak C—H...O interactions. In the other, the molecules in the asymmetric unit are linked by a single weak C—H...O hydrogen bond. Two of these units are linked to form centrosymmetric tetramers by a second weak C—H...O interaction. Further interactions of this type link the molecules into chains, so forming a three-dimensional network. These interactions in both polymorphs are supplemented by π–π interactions between the chromone rings and between the chromone and methoxyphenyl rings.

scholarly journals Ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

2009 ◽  
Vol 65 (6) ◽  
pp. o1229-o1229
Author(s):  
Hoong-Kun Fun ◽  
Chin Sing Yeap ◽  
K. V. Sujith ◽  
B. Kalluraya
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Molecular Conformation ◽  
Ester Group ◽  
Boat Conformation ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the title compound, C18H19ClN4O3, the dihydropyrimidinone ring adopts a flattened boat conformation. The dihedral angle between the phenyl and pyrazole rings is 43.39 (6)°. An intramolecular C—H...O contact generates anS(8) ring motif that stabilizes the molecular conformation and precludes the carbonyl O atom of the ester group from forming intermolecular interactions. Molecules are linked into centrosymmetric dimers by pairs of N—H...O hydrogen bonds and the dimers are linked into infinite chains along [101] by N—H...N hydrogen bonds.

scholarly journals Crystal structure of (2E)-N-methyl-2-(2-oxo-1,2-dihydroacenaphthylen-1-ylidene)hydrazinecarbothioamide

2014 ◽  
Vol 70 (11) ◽  
pp. 415-417 ◽  
Author(s):  
G. Vimala ◽  
J. Govindaraj ◽  
J. Haribabu ◽  
R. Karvembu ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Resonant Scattering ◽  
Ring System ◽  
Compound C ◽  
Intramolecular Hydrogen ◽  
Absolute Structure

In the title compound, C14H11N3OS, the acenaphthylene ring system and hydrazinecarbothioamide unit (=N—NH—C=S—NH–) are essentially coplanar [with maximum deviations from their mean planes of −0.009 (2) and 0.033 (2) Å, respectively], and make a dihedral angle of 1.59 (9)°. The molecular conformation is stabilized by two weak intramolecular hydrogen bonds (N—H...O and N—H...N), which generateS(6) andS(5) ring motifs. In the crystal, molecules are linked by N—H...S hydrogen bonds, forming chains along [010]. The chains are linkedviapairs of C—H...O hydrogen bonds, enclosingR22(10) ring motifs, and C—H...π interactions, forming a three-dimensional framework. The absolute structure of the title compound was determined by resonant scattering.

scholarly journals (S,E)-3-[(2-Hydroxybenzylidene)amino]-2-(2-hydroxyphenyl)-2,3-dihydroquinazolin-4(1H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2374-o2375 ◽  
Author(s):  
Daniel Tinguiano ◽  
Adama Sy ◽  
Ibrahima Elhadj Thiam ◽  
Mohamed Gaye ◽  
Pascal Retailleau
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intramolecular Hydrogen Bond ◽  
Title Compound ◽  
The Other ◽  
Boat Conformation ◽  
Compound C ◽  
The Mean ◽  
Intramolecular Hydrogen

In the title compound, C21H17N3O3, the dihydroquinazoline ring adopts a screw-boat conformation and its stereogenic C atom has anSconfiguration. The dihedral angle between the mean planes of the two hydroxyphenyl rings is 86.61 (12)°. The amino H atom forms an intramolecular hydrogen bond with a phenol O atom, while the hydrazine N atom acts as an acceptor for the H atom of the other phenol group. In the crystal, O—H...N and O—H...O hydrogen bonds and weak C—H...centroid(π-ring) intermolecular interactions are observed, forming chains along [1-10] and [110].

scholarly journals 5-Amino-6-benzoyl-8-nitro-2,3-dihydro-1H-spiro[imidazo[1,2-a]pyridine-7,3′-indolin]-2′-one dimethyl sulfoxide monosolvate

2014 ◽  
Vol 70 (5) ◽  
pp. o604-o605 ◽  
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Sivakumar ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Solvent Molecule ◽  
Membered Ring ◽  
The Other ◽  
Boat Conformation ◽  
Compound C ◽  
Benzoyl Group ◽  
Intramolecular Hydrogen

In the title compound C21H17N5O4·C2H6OS, the central six-membered ring derived from 1,4-dihydropyridine adopts a distorted boat conformation with a small puckering amplitude of 0.127 (3) Å. The sums of bond angles around the pyridine N atom [358.7 (2)°] and the other imidazolidine N atom [60 (2)°] indicate that these atoms are insp2hybridization, leading to an essentially planar imidazolidine ring. The last heterocycle, an oxindole moiety, is also nearly planar with an r.m.s. deviation of 0.0185 (1) Å. The amine NH2group forms an intramolecular hydrogen bond with the benzoyl group, giving aS(6) motif. In the crystal, N—H...O hydrogen bonds lead to the formation of chains along thec-axis direction. Within the chains there are further N—H...O and C—H...O hydrogen bonds enclosingR22(14) ring motifs. The chains are linkedviaN—H...O and C—H...O hydrogen bonds involving the dimethyl sulfoxide solvent molecule which acts as both an acceptor and a donor..

scholarly journals 7′-Amino-1′H-spiro[cycloheptane-1,2′-pyrimido[4,5-d]pyrimidin]-4′(3′H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2546-o2546
Author(s):  
Shu Chen ◽  
Daxin Shi ◽  
Mingxing Liu ◽  
Jiarong Li
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network

The title compound, C12H17N5O, was obtained by cyclocondensation of 2,4-diaminopyrimidine-5-carbonitrile with cycloheptanone. The tetrahydropyrimidine ring has a distorted boat conformation and the cycloheptane ring adopts a chair conformation. In the crystal, molecules are linkedviaN—H...O and N—H...N hydrogen bonds generating a three-dimensional network.

scholarly journals 6-Amino-3-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

2014 ◽  
Vol 70 (8) ◽  
pp. o875-o876 ◽  
Author(s):  
Naresh Sharma ◽  
Goutam Brahmachari ◽  
Bubun Banerjee ◽  
Rajni Kant ◽  
Vivek K. Gupta
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Ring System ◽  
Boat Conformation ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

In the title compound, C17H18N4O4, the dihedral angle between the benzene ring and 2,4-dihydropyrano[2,3-c]pyrazole ring system is 89.41 (7)°. The pyran moiety adopts a strongly flattened boat conformation. In the crystal, molecules are linked by N—H...N, N—H...O, C—H...N and C—H...O hydrogen bonds into an infinite two-dimensional network parallel to (110). There are π–π interactions between the pyrazole rings in neighbouring layers [centroid–centroid distance = 3.621 (1) Å].

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.

(4S,1′R)-Diethyl 6-methyl-2-[(1′-phenylethylimino)methyl]-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate

2006 ◽  
Vol 62 (7) ◽  
pp. o2759-o2761
Author(s):  
Viktor Vrábel ◽  
Pavol Skubák ◽  
Štefan Marchalín ◽  
Vratislav Langer ◽  
Barbora Baumlová
Keyword(s):  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Thiophene Ring ◽  
Boat Conformation ◽  
Compound C ◽  
The Absolute

The absolute configuration of the title compound, C25H28N2O4S, has been determined. The molecules are interconnected by weak C—H...O hydrogen bonds. The 1,4-dihydropyridine (1,4-DHP) ring adopts the usual shallow boat conformation. The thiophene ring is nearly planar.

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