scholarly journals 1-Isobutyl-8,9-dimethoxy-3-phenyl-5,6-dihidroimidazo[5,1-a]isoquinolin-2-ium chloride

IUCrData ◽  
2019 ◽  
Vol 4 (10) ◽  
Author(s):  
R. Ya. Okmanov ◽  
D. B. Tukhtaev ◽  
A. Sh. Saidov ◽  
B. Tashkhodjaev
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Boat Conformation ◽  
Phosphoryl Chloride ◽  
Molecular Salt ◽  
Centrosymmetric Dimers ◽  
Twist Boat

The molecular salt, C23H26N2O2 +·Cl−, was obtained from 1-isobutyl-8,9-dimethoxy-3-phenyl-5,6-dihydroimidazo[5,1-a]isoquinoline, which was synthesized by cyclocondensation of α-benzoylamino-γ-methyl-N-[2-(3,4-dimethoxyphenyl)ethyl]valeramide in the presence of phosphoryl chloride. The tetrahydropyridine ring adopts a twist–boat conformation. In the crystal structure, centrosymmetric dimers are formed by N—H...Cl and C—H...Cl hydrogen bonds.

scholarly journals 3-Ethyl-6-(4-fluorophenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine

2012 ◽  
Vol 68 (6) ◽  
pp. o1860-o1860
Author(s):  
S. Jeyaseelan ◽  
H. C. Devarajegowda ◽  
R. Sathishkumar ◽  
Agnes Sylvia D'souza ◽  
Alphonsus D'souza
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Boat Conformation ◽  
Compound C ◽  
Centroid Distance ◽  
Twist Boat

In the title compound, C12H11FN4S, the thiadiazine ring adopts a twist-boat conformation. The dihedral angle between the triazolothiadiazine system and the benzene ring is 10.54 (9)°. The crystal structure is characterized by C—H...N hydrogen bonds. The crystal packing also exhibits π–π interactions, with a centroid–centroid distance of 3.6348 (15) Å.

scholarly journals Crystal structure of 16-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

2015 ◽  
Vol 71 (7) ◽  
pp. o464-o465 ◽  
Author(s):  
Jun-Jun Ge ◽  
Pian Chen ◽  
Xiao-Xia Ye
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Chair Conformation ◽  
Membered Ring ◽  
Boat Conformation ◽  
Carbonyl Groups ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Supramolecular Chains ◽  
Twist Boat

The title compound, C30H48O2, contains a fused four-ring triterpenoid system. In the molecule, the two cyclohexane rings adopt a chair conformation and a twist boat conformation, respectively, the central cyclohexene ring adopts a half-chair conformation whereas the five membered ring adopts an envelope conformation. In the crystal, O—H...O hydrogen bonds between the hydroxy and carbonyl groups of adjacent molecules link the molecules into supramolecular chains propagating along theb-axis direction.

scholarly journals Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-dihydro-4H-11-thia-1,4a-diazabenzo[b]fluorene-3-carboxylate

2018 ◽  
Vol 74 (2) ◽  
pp. 124-126
Author(s):  
Yegor Yartsev ◽  
Pavel Lyubashov ◽  
Vyacheslav Povstyanoy ◽  
Mykhailo Povstyaniy ◽  
Iryna Lebedyeva
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Chiral Center ◽  
Thiazole Ring ◽  
Boat Conformation ◽  
Space Group ◽  
Π Interactions ◽  
Compound C ◽  
Twist Boat

The title compound, C24H18N2O4S, crystallizes in the orthorhombic P212121 space group, indicating the existence of only one enantiomer with an S configuration of the chiral center in the crystal phase. The dihydropyrimidine ring adopts a twist-boat conformation while the quinone ring is slightly non-planar. In the crystal, molecules are linked by weak C—H...O and C—H...S hydrogen bonds and C—H...π interactions. In addition, a short intermolecular S...N contact of 3.250 (3) Å indicates an interaction between the S atom and the π-system of the thiazole ring.

scholarly journals Crystal structure of 1,2,3,4-di-O-methylene-α-D-galactopyranose

2015 ◽  
Vol 71 (12) ◽  
pp. o961-o962
Author(s):  
Ioannis Tiritiris ◽  
Stefan Tussetschläger ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Sodium Methoxide ◽  
Three Dimensional ◽  
Boat Conformation ◽  
Pyranose Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Twist Boat

The title compound, C8H12O6, was synthesized by deacetylation of 6-acetyl-1,2,3,4-di-O-methylene-α-D-galactose with sodium methoxide. The central part of the molecule consists of a six-membered C5O pyranose ring with a twist-boat conformation. Both fused dioxolane rings adopt an envelope conformation with C and O atoms as the flap. In the crystal, O—H...O and C—H...O hydrogen bonds are present between adjacent molecules, generating a three-dimensional network.

scholarly journals Crystal structure of 2-chloro-1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone

2015 ◽  
Vol 71 (2) ◽  
pp. o135-o136
Author(s):  
V. Shreevidhyaa Suressh ◽  
K. Prathebha ◽  
S. Abdul Basheer ◽  
S. Ponnuswamy ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Piperidine Ring ◽  
Boat Conformation ◽  
Π Interactions ◽  
Compound C ◽  
Phenyl Rings ◽  
Twist Boat

In the title compound, C20H22ClNO, the piperidine ring has a twist-boat conformation. There is an intramolecular C—H...π interaction involving the two phenyl rings which are inclined to one another by 84.91 (7)°. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming helical chains along [010]. The chains are linked by C—H...π interactions, forming sheets parallel to (100).

scholarly journals Three tetracyclic dibenzoazepine derivatives exhibiting different molecular conformations, different patterns of intermolecular hydrogen bonding and different modes of supramolecular aggregation

2017 ◽  
Vol 73 (1) ◽  
pp. 28-35
Author(s):  
Jeferson B. Mateus-Ruíz ◽  
Lina M. Acosta Quintero ◽  
Alirio Palma ◽  
Mario A. Macías ◽  
Justo Cobo ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Membered Ring ◽  
Boat Conformation ◽  
Compound I ◽  
Molecular Conformations ◽  
Space Group ◽  
Major Form ◽  
Biological Potential ◽  
Centrosymmetric Dimers ◽  
Twist Boat

The biological potential of compounds of the tricyclic dibenzo[b,e]azepine system has resulted in considerable synthetic efforts to develop efficient methods for the synthesis of new derivatives of this kind. (9RS,15RS)-9-Ethyl-11-methyl-9,13b-dihydrodibenzo[c,f]thiazolo[3,2-a]azepin-3(2H)-one, C19H19NOS, (I), crystallizes as a kryptoracemate with Z′ = 2 in the space group P21, with one molecule each of the (9R,15R) and (9S,15S) configurations in the asymmetric unit, while (9RS,15RS)-9-ethyl-7,12-dimethyl-9,13b-dihydrodibenzo[c,f]thiazolo[3,2-a]azepin-3(2H)-one, C20H21NOS, (II), crystallizes with Z′ = 1 in the space group C2/c. Ethyl (13RS)-2-chloro-13-ethyl-4-oxo-8,13-dihydro-4H-benzo[5,6]azepino[3,2,1-ij]quinoline-5-carboxylate, C22H20ClNO3, (III), exhibits enantiomeric disorder in the space group P\overline{1} such that the reference site is occupied by the 13R and 13S enantiomers, with occupancies of 0.900 (6) and 0.100 (6). In each of the two independent molecules in (I), the five-membered ring adopts an envelope conformation, but the corresponding ring in (II) adopts a half-chair conformation, while the six-membered ring in the major form of (III) adopts a twist-boat conformation. The conformation of the seven-membered ring in each of (I), (II) and the major form of (III) approximates to the twist-boat form. The molecules of compound (I) are linked by two C—H...O hydrogen bonds to form two independent antiparallel C(5) chains, with each type containing only one enantiomer. These chains are linked into sheets by two C—H...π(arene) hydrogen bonds, in which the two donors are both provided by the (9R,15R) enantiomer and the two acceptor arene rings form part of a molecule of (9S,15S) configuration, precluding any additional crystallographic symmetry. The molecules of compound (II) are linked by inversion-related C—H...π(arene) hydrogen bonds to form isolated cyclic centrosymmetric dimers. The molecules of compound (III) are linked into cyclic centrosymmetric dimers by C—H...O hydrogen bonds and these dimers are linked into chains by a π–π stacking interaction. Comparisons are made with some related structures.

scholarly journals Crystal structure of 6,9-dimethyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8(9H)-one 0.40-hydrate

2015 ◽  
Vol 71 (1) ◽  
pp. o1-o2 ◽  
Author(s):  
Abdellah Harmaoui ◽  
Rachid Bouhfid ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Heterocyclic Ring ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Centrosymmetric Dimers

In the molecule of the title compound, C7H9N5O·0.40H2O, the seven-membered heterocyclic ring exhibits a boat conformation, whereas the five-membered triazole ring is almost planar (r.m.s. deviation = 0.005 Å). In the crystal, centrosymmetric dimers are linked by pairs of C—H...O hydrogen bonds into dimers, which are further connectedviaO—H...N and C—H...N hydrogen bonds, forming a three-dimensional network. The structure contains a partially occupied water molecule lying on a twofold axis with an occupancy factor of 0.4.

scholarly journals Crystal structure of (E)-4-(acetoxyimino)-N-allyl-3-isopropyl-2,6-diphenylpiperidine-1-carbothioamide

2015 ◽  
Vol 71 (8) ◽  
pp. o542-o543
Author(s):  
T. Mohandas ◽  
K. Gokula Krishnan ◽  
S. Balamurugan ◽  
William T. A. Harrison ◽  
V. Thanikachalam ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Piperidine Ring ◽  
Side Chain ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Twist Boat

The title compound, C26H31N3O2S, crystallizes with two molecules (AandB) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16 (12)° in moleculeAand 44.95 (12)° in moleculeB. In both molecules, the allyl side chain is disordered over two orientations in a 0.649 (9):0.351 (9) ratio for moleculeAand 0.826 (10):0.174 (10) ratio for moleculeB. In the crystal, neither molecule forms a hydrogen bond from its N—H group, presumably due to steric hindrance.A+AandB+Binversion dimers are formed, linked by pairs of weak C—H...O hydrogen bonds enclosingR22(22) ring motifs.

scholarly journals Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

2015 ◽  
Vol 71 (11) ◽  
pp. o838-o839
Author(s):  
M. S. Krishnamurthy ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Pyrimidine Ring ◽  
The Other ◽  
Boat Conformation ◽  
Specific Interactions ◽  
Compound C ◽  
The Mean ◽  
Supramolecular Chains ◽  
Twist Boat

In the title compound, C13H13FN2O2S, the pyrimidine ring adopts a twist-boat conformation with the MeCNand methine-Catoms displaced by 0.0938 (6) and 0.2739 (3) Å, respectively, from the mean plane through the other four atoms of the ring. The 2-fluorobenzene ring is positioned axially and forms a dihedral angle of 89.13 (4)° with the mean plane through the pyrimidine ring. The crystal structure features N—H...O, N—H...S and C—H...O hydrogen bonds that link molecules into supramolecular chains along thebaxis. These chains are linked into a layer parallel to (10-1) by C—H...π interactions; layers stack with no specific interactions between them.

Crystal Structure and Conformation of Ring A of 2β-Bromo-19β,28-epoxy-18α-oleanan-3-one

1993 ◽  
Vol 58 (11) ◽  
pp. 2737-2744 ◽  
Author(s):  
Jiří Novotný ◽  
Jaroslav Podlaha ◽  
Jiří Klinot
Keyword(s):  
Crystal Structure ◽  
Opposite Direction ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Form Ring ◽  
Twist Boat

The crystal structure of β-bromo-19β,28-epoxy-18α-oleanan-3-one was elucidated. The crystal is orthorhombic, P212121, a = 9.686(1), b = 14.355(2), c = 19.687(4) Å, Z = 4, R = 0.042 for 2 410 observed reflections. Rings B, C, D and E adopt the chair conformation, the five membered ether cycle in ring E occurs in the envelope form. Ring A takes the twist-boat conformation turned towards the classical boat with C2 and C5 in the stem-stern position, in contrast to the conformation in solution, which is turned in the opposite direction towards the classical boat with C3 and C10 in the stem-stern positions.

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