scholarly journals Unusual thermolysis of azacyclic allene under microwave conditions: crystal structure of (3RS,3aSR,8RS,8aRS)-methyl 5,6-dimethoxy-3a,10-dimethyl-1-phenyl-3,3a,8,8a-tetrahydro-3,8-(epiminomethano)cyclopenta[a]indene-2-carboxylate from synchrotron X-ray diffraction

2017 ◽  
Vol 73 (11) ◽  
pp. 1770-1773
Author(s):  
Le Tuan Anh ◽  
Alexander A. Titov ◽  
Maxim S. Kobzev ◽  
Leonid G. Voskressensky ◽  
Alexey V. Varlamov ◽  
...  
Keyword(s):  
Benzene Ring ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Monoclinic Space Group ◽  
Equatorial Position ◽  
Torsion Angles ◽  
Compound C ◽  
Methoxy Groups ◽  
Tetracyclic System ◽  
Independent Molecules

The title compound, C25H27NO4(I), the product of the unusual thermolysis of azacyclic allene methyl 10,11-dimethoxy-3,8-dimethyl-6-phenyl-3-azabenzo[d]cyclodeca-4,6,7-triene-5-carboxylate, represents a bicyclic heterosystem and crystallizes in the monoclinic space groupP21/cwith three crystallographically independent molecules in the unit cell. These independent molecules adopt very similar geometries and differ only in the conformations of the two methoxy substituents on the benzene ring. In two of the three independent molecules, both methoxy groups are almost coplanar with the benzene ring [the C—C—O—Me torsion angles are 10.8 (2), 12.3 (2), 9.1 (2) and 13.6 (3)°], whereas in the third molecule, one of the methoxy groups is practically coplanar to and the other methoxy group is roughly perpendicular to the benzene ring, the C—C—O—Me torsion angles being 14.1 (2) and 76.5 (2)°. The molecule of (I) comprises a fused tetracyclic system containing two five-membered rings (cyclopentenes) and two six-membered rings (piperidine and benzene). The five-membered rings have the usual envelope conformation, with the methyl-subsituted C atom as the flap in each molecule, and the six-membered piperidine ring has a chair conformation. The methyl substituent at the N atom occupies the sterically favourable equatorial position. The carboxylate group lies almost within the basal plane of the parent cyclopentene ring [making dihedral angle of 11.68 (8), 18.94 (9) and 15.16 (9)° in the three independent molecules], while the phenyl substituent is twisted by 48.26 (6), 42.04 (6) and 41.28 (6)° (for the three independent molecules) relative to this plane. In the crystal, molecules of (I) form stacks along theb-axis direction. The molecules are arranged at van der Waals distances.

scholarly journals (4-Methylpiperazin-1-yl)(2,3,4-trimethoxybenzylidene)amine

2014 ◽  
Vol 70 (4) ◽  
pp. o500-o500
Author(s):  
Channappa N. Kavitha ◽  
Jerry P. Jasinski ◽  
Manpreet Kaur ◽  
H.S. Yathirajan
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Chair Conformation ◽  
Torsion Angles ◽  
Piperazine Ring ◽  
Compound C ◽  
Weak Intermolecular Interactions ◽  
Methoxy Groups ◽  
Methoxy Substituent ◽  
The Mean

In the title compound, C15H23N3O3, the piperazine ring is in a slightly distorted chair conformation and is twisted from the mean plane of the benzene ring making a dihedral angle of 14.94 (6)°. The 4-methoxy substituent is almost co-planar with the benzene ring [C—C—O—C torsion angle = 5.4 (1)°], while the methoxy groups at positions 2 and 3 [C—C—O—C torsion angles of 122.6 (4) and −66.1 (4)°, respectively] are twisted away from the mean plane of the benzene ring in anticlinical and synclinical conformations, respectively. No classical hydrogen bonds or any weak intermolecular interactions are observed in the crystal structure.

scholarly journals Crystal structure of 3-(3-oxo-2,3,4,4a,5,6-hexahydrobenzo[h]cinnolin-2-yl)propionic acid

2014 ◽  
Vol 70 (10) ◽  
pp. o1088-o1089
Author(s):  
Fiorella Meneghetti ◽  
Daniela Masciocchi ◽  
Arianna Gelain ◽  
Stefania Villa
Keyword(s):  
Chair Conformation ◽  
Membered Ring ◽  
Side Chain ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
Twisted Boat

The asymmetric unit of the title compound, C15H16N2O3, contains two independent molecules, which present a different conformation of the carboxylic acid side chain [C—C—C—OH torsion angles = 65.3 (7) and −170.1 (5)°]. In both molecules, the dihydropyridazinone ring adopts a geometry intermediate between a twisted-boat and a half-chair conformation, while the central six-membered ring is almost in a half-boat conformation. In the crystal, molecules are linked by O—H...Ok(k = ketone) hydrogen bonds, generating [01-1] chains. Aromatic π–π stacking contacts between the benzene and the dihydropyridazinone rings [centroid–centroid distance [3.879 (9) Å] are also observed.

scholarly journals Crystal structure of 5-(1,3-dithian-2-yl)-2H-1,3-benzodioxole

2015 ◽  
Vol 71 (3) ◽  
pp. o167-o168
Author(s):  
Julio Zukerman-Schpector ◽  
Ignez Caracelli ◽  
Hélio A. Stefani ◽  
Olga Gozhina ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Benzene Ring ◽  
Title Compound ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Equatorial Position ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Difference

In the title compound, C11H12O2S2, two independent but virtually superimposable molecules,AandB, comprise the asymmetric unit. In each molecule, the 1,3-dithiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the plane through the remaining four atoms. The substituted benzene ring occupies an equatorial position in each case and forms dihedral angles of 85.62 (9) (moleculeA) and 85.69 (8)° (moleculeB) with the least-squares plane through the 1,3-dithiane ring. The difference between the molecules rests in the conformation of the five-membered 1,3-dioxole ring which is an envelope in moleculeA(the methylene C atom is the flap) and almost planar in moleculeB(r.m.s. deviation = 0.046 Å). In the crystal, molecules ofAself-associate into supramolecular zigzag chains (generated by glide symmetry along thecaxis)viamethylene C—H...π interactions. Molecules ofBform similar chains. The chains pack with no specific directional intermolecular interactions between them.

scholarly journals Crystal structure of (4-chlorophenyl)(4-methylpiperidin-1-yl)methanone

2020 ◽  
Vol 76 (4) ◽  
pp. 534-538
Author(s):  
J. Srividya ◽  
D. Reuben Jonathan ◽  
B. K. Revathi ◽  
M. Divya Bharathi ◽  
G. Anbalagan
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Piperidine Ring ◽  
Supramolecular Network ◽  
Compound C ◽  
The Mean

The title compound, C13H16ClNO, contains a methylpiperidine ring in the stable chair conformation. The mean plane of the twisted piperidine ring subtends a dihedral angle of 39.89 (7)° with that of the benzene ring. In the crystal, weak C—H...O interactions link the molecules along the a-axis direction to form infinite molecular chains. H...H interatomic interactions, C—H...O intermolecular interactions and weak dispersive forces stabilize molecular packing and form a supramolecular network, as established by Hirshfeld surface analysis.

scholarly journals The crystal structure and Hirshfeld surface analysis of 1-(2,5-dimethoxyphenyl)-2,2,6,6-tetramethylpiperidine

2020 ◽  
Vol 76 (6) ◽  
pp. 794-797
Author(s):  
Mustapha Tiouabi ◽  
Raphaël Tabacchi ◽  
Helen Stoeckli-Evans
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Title Compound ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Piperidine Ring ◽  
Compound C

In the title compound, C17H27NO2, the piperidine ring has a chair conformation and is positioned normal to the benzene ring. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains propagating along the c-axis direction.

scholarly journals (E)-3-Methyl-2,6-diphenylpiperidin-4-oneO-(3-methylbenzoyl)oxime

2014 ◽  
Vol 70 (8) ◽  
pp. o883-o883
Author(s):  
V. Kathiravan ◽  
K. Gokula Krishnan ◽  
T. Mohandas ◽  
V. Thanikachalam ◽  
P. Sakthivel
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Equatorial Position ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C26H26N2O2, the piperidine ring exhibits a chair conformation. The phenyl rings are attached to the central heterocycle in an equatorial position. The dihedral angle between the planes of the phenyl rings is 57.58 (8)°. In the crystal, C—H...O interactions connect the molecules into zigzag chains along [001].

scholarly journals Crystal structure of 2-(3-nitrophenyl)-1,3-dithiane

2015 ◽  
Vol 71 (3) ◽  
pp. o181-o182 ◽  
Author(s):  
Ignez Caracelli ◽  
Julio Zukerman-Schpector ◽  
Hélio A. Stefani ◽  
Olga Gozhina ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Chair Conformation ◽  
Equatorial Position ◽  
Compound C

In the title compound, C10H11NO2S2, the 1,3-dithiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The nitrobenzene substituent occupies an equatorial position and forms a dihedral angle of 88.28 (5)° with the least-squares plane through the 1,3-dithiane ring. The nitro group is twisted out of the plane of the benzene ring to which it is connected, forming a dihedral angle of 10.12 (3)°. In the crystal, molecules aggregate into supramolecular zigzag chains (glide symmetry along thecaxis)vianitro–benzene N—O...π [N—O...Cg(benzene) = 3.4279 (18) Å and angle at O = 93.95 (11)°] interactions. The chains pack with no specific intermolecular interactions between them.

scholarly journals 3′,4′-Dimethoxybiphenyl-4-carbonitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1137-o1137 ◽  
Author(s):  
Xin-Min Li ◽  
Yan-Jun Hou ◽  
Peng Mei ◽  
Wen-Yi Chu ◽  
Zhi-Zhong Sun
Keyword(s):  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Coupling Reaction ◽  
Van Der Waals Interactions ◽  
Torsion Angles ◽  
Compound C ◽  
Methoxy Groups

The title compound, C15H13NO2, was prepared through a palladium-catalysed Suzuki–Miyaura coupling reaction. The dihedral angle between the biphenyl rings is 40.96 (6)°. The methoxy groups are twisted slightly out of the plane of the benzene ring [C—C—C—C torsion angles = −3.61 (18) and 12.6 (2)°]. The packing of the molecules is stabilized by van der Waals interactions.

scholarly journals 5-Bromo-4-(3,4-dimethoxyphenyl)thiazol-2-amine

2012 ◽  
Vol 68 (6) ◽  
pp. o1631-o1632 ◽  
Author(s):  
Hazem A. Ghabbour ◽  
Tze Shyang Chia ◽  
Hoong-Kun Fun
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Thiazole Ring ◽  
Torsion Angles ◽  
Compound C ◽  
Methoxy Groups ◽  
Ring Motif

In the title compound, C11H11BrN2O2S, the thiazole ring makes a dihedral angle of 53.16 (11)° with the adjacent benzene ring. The two methoxy groups are slightly twisted from the attached benzene ring with C—O—C—C torsion angles of −9.2 (3) and −5.5 (3)°. In the crystal, molecules are linked by a pair of N—H...N hydrogen bonds into an inversion dimer with an R 2 2(8) ring motif. The dimers are further connected by N—H...O hydrogen bonds into a tape along [-110].

scholarly journals Crystal structure of (E)-3-(2,4-dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

2014 ◽  
Vol 70 (9) ◽  
pp. o1034-o1035 ◽  
Author(s):  
Dongsoo Koh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
Naphthalene Ring ◽  
Torsion Angles ◽  
Compound C ◽  
Methoxy Groups

In the title compound, C21H18O4, the C=C bond of the central enone group adopts anEconformation. The dihedral angle formed by the benzene ring and the naphthalene ring system is 6.60 (2)°. The methoxy groups on the benzene ring are essentially coplanar with the ring; the C—C—O—C torsion angles being 1.6 (2) and −177.1 (1)°. The hydroxy group attached to the naphthalene ring is involved in an intramolecular O—H...O hydrogen bond. The relative conformation of the two double bonds in the enone group iss-cisoid. In the crystal, weak C—H...O hydrogen bonds link the molecules into chains propagating along [010].

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