scholarly journals Synthesis and crystal structure of racemic (R*,R*)-2,2′-(1,4-phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one)

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Hemant P. Yennawar ◽  
Joseph J. Medica ◽  
Lee J. Silverberg
Keyword(s):  
Dihedral Angle ◽  
Three Dimensional ◽  
Local Symmetry ◽  
Dimensional Structure ◽  
Boat Conformation ◽  
Synthesis And Crystal Structure ◽  
Compound C ◽  
Phenyl Rings ◽  
Aromatic Ring Interactions ◽  
Twisted Boat

In the racemic title compound, C26H24N2O2S2, one of the thiazine rings shows a twisted boat conformation (Q = 0.743 Å, θ = 92.1°) and the other a half-chair puckering (Q = 0.669 Å, θ = 54.3°). The terminal phenyl rings are almost parallel to each other [dihedral angle 21.71 (10)°]. Both of these rings are orthogonal to the central phenyl ring, subtending a dihedral angle of about 78° in each case. The extended structure is consolidated by C—H...O and C—H...S hydrogen bonds as well as aromatic ring interactions of parallel-displaced and T-type. The molecule has approximate C2 local symmetry but this is not carried over to its three-dimensional structure or the intermolecular interactions.

scholarly journals N-(2-Fluorobenzyloxy)-1,3,5-trimethyl-2,6-diphenylpiperidin-4-imine

2012 ◽  
Vol 68 (8) ◽  
pp. o2312-o2313
Author(s):  
Chennan Ramalingan ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Piperidine Ring ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Compound C ◽  
Phenyl Rings ◽  
Twisted Boat

In the title compound, C27H29FN2O, the piperidine ring has a twisted boat conformation and all ring substituents occupy equatorial positions. The dihedral angle formed between the phenyl rings is 66.71 (12)°, and the phenyl rings form dihedral angles of 46.60 (13) and 43.75 (13)° with the fluorobenzene ring, which occupies a position coplanar to the methoxy(methylidene)amine residue [N—O—C—C torsion angle = −179.5 (2)°]. In the crystal, a complex network of C—H...π interactions connects the molecules into a three-dimensional architecture.

scholarly journals (3R,5S,7R,8R,9S,10S,12S,13R,14S)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl triacetate

IUCrData ◽  
2017 ◽  
Vol 2 (3) ◽  
Author(s):  
T. Kavitha ◽  
Devaraj Anandkumar ◽  
Perumal Rajakumar ◽  
Srinivasan Bargavi ◽  
Srinivasakannan Lakshmi
Keyword(s):  
Hydrogen Bonds ◽  
Cholic Acid ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Terminal Alkyne ◽  
Compound C ◽  
Cyclopentane Ring ◽  
The Mean

In the title compound, C33H48O8, four terminal H atoms of cholic acid are replaced by three acetyl and one terminal alkyne group. All the acetyl residues are twisted with respect to the rings (A, B and C) to which they are attached. The cyclopentane ring D adopts an envelope conformation with the methyl-substituted C atom as the flap. Rings A, B and C have chair conformations. The dihedral angle between the mean planes of rings C and D is 4.70 (11)°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional structure.

scholarly journals (Z)-4-n-Butyl-2-(4-chlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Mohamed Ellouz ◽  
Nada Kheira Sebbar ◽  
Younes Ouzidan ◽  
Manpreet Kaur ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Boat Conformation ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C19H18ClNOS, the thiazin-3-one ring adopts a slightly distorted screw-boat conformation. An intramolecular C—H...S hydrogen bond encloses anS(6) ring and affects the overall conformation of the molecule. The dihedral angle between the two phenyl rings is 52.3 (2)°. In the crystal, weak C—H...O intermolecular interactions stabilize the crystal packing.

scholarly journals 6,7-Dimethoxy-2,4-diphenylquinoline

2014 ◽  
Vol 70 (2) ◽  
pp. o165-o165
Author(s):  
M. Prabhuswamy ◽  
S. Madan Kumar ◽  
T. R. Swaroop ◽  
K. S. Rangappa ◽  
N. K. Lokanath
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Dimeric Aggregates

In the title structure of the title compound, C23H19NO2, two conformationally similar molecules (AandB) comprise the asymmetric unit. The dihedral angle between phenyl rings bridged by the quinoline moiety are 76.25 (8)° in moleculeAand 70.39 (9)° in moleculeB. In the crystal, the independent molecules are connected by C—H...O hydrogen bonds and the resulting dimeric aggregates are linked by π–π [inter-centroid distance = 3.7370 (8) Å] and C—H...π interactions, forming a three-dimensional architecture.

scholarly journals 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one

2012 ◽  
Vol 68 (6) ◽  
pp. o1793-o1794
Author(s):  
Ignez Caracelli ◽  
Paulo R. Olivato ◽  
Carlos R. Cerqueira Jr ◽  
Jean M. M. Santos ◽  
Seik Weng Ng ◽  
...  
Keyword(s):  
Phenyl Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Dihedral Angles ◽  
Compound C ◽  
Phenyl Rings ◽  
Twisted Boat ◽  
Supramolecular Chains

The piperidone ring in the title compound, C18H19NOS2, is in a distorted half-chair conformation, distorted towards a twisted boat, with the central methylene C atom of the propyl backbone lying 0.606 (2) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.1197 Å). One of the S-bound phenyl rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is splayed [dihedral angles = 75.97 (6) and 44.21 (7)°, respectively]. The most prominent feature of the crystal packing is the formation of helical supramolecular chains along the b axis sustained by C—H...O interactions. The chains are consolidated into a three-dimensional architecture via C—H...π interactions whereby one S-bound phenyl ring accepts two C—H...π contacts.

scholarly journals 12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1H-5-oxatetraphen-1-one: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (6) ◽  
pp. 809-814
Author(s):  
Mukesh M. Jotani ◽  
P. Iniyavan ◽  
V. Vijayakumar ◽  
S. Sarveswari ◽  
Yee Seng Tan ◽  
...  
Keyword(s):  
Least Squares ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Boat Conformation ◽  
Pyran Ring ◽  
Π Interactions ◽  
Compound C

In the title compound, C26H24O5, the pyran ring has a flattened-boat conformation, with the 1,4-related ether O and methine C atoms lying 0.1205 (18) and 0.271 (2) Å, respectively, above the least-squares plane involving the doubly bonded C atoms (r.m.s deviation = 0.0208 Å). An envelope conformation is found for the cyclohexene ring, with the flap atom being the middle methylene C atom, lying 0.616 (2) Å out of the plane defined by the remaining atoms (r.m.s. deviation = 0.0173 Å). The fused four-ring system is approximately planar, with the dihedral angle between the least-squares planes through the cyclohexene and naphthyl rings being 10.78 (7)°. The trisubstituted benzene ring occupies a position almost perpendicular to the pyran ring [dihedral angle = 83.97 (4)°]. The most prominent feature of the packing is the formation of zigzag supramolecular chains mediated by aryl-C—H...O(methoxy) interactions; chains are connected into a three-dimensional architecture by methylene- and methyl-C—H...π interactions. The prevalence of C—H...O and C—H...π interactions is confirmed by an analysis of the Hirshfeld surface. A comparison with related structures suggests that the molecular conformation of the title compound is relatively robust with respect to varying substitution patterns at the methine C atom of the pyran ring.

scholarly journals Crystal structure of 10-ethyl-7-(9-ethyl-9H-carbazol-3-yl)-10H-phenothiazine-3-carbaldehyde

2017 ◽  
Vol 73 (5) ◽  
pp. 726-728 ◽  
Author(s):  
Vairavan Mahalakshmi ◽  
Siddan Gouthaman ◽  
Madurai Sugunalakshmi ◽  
Srinivasan Bargavi ◽  
Srinivasakannan Lakshmi
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Single Bond ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

The title compound, C29H24N2OS, contains a phenothiazine moiety linked to a planar carbazole unit (r.m.s. deviation = 0.029 Å) by a C—C single bond. The phenothiazine moiety possesses a typical non-planar butterfly structure with a fold angle of 27.36 (9)° between the two benzene rings. The dihedral angle between the mean planes of the carbazole and phenothiazine units is 27.28 (5)°. In the crystal, molecules stack in pairs along thec-axis direction, linked by offset π–π interactions [intercentroid distance = 3.797 (1) Å]. There are C—H...π interactions present linking these dimers to form a three-dimensional structure.

scholarly journals Diethyl 4-(biphenyl-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

2014 ◽  
Vol 70 (7) ◽  
pp. o791-o792 ◽  
Author(s):  
Scott A. Steiger ◽  
Anthony J. Monacelli ◽  
Chun Li ◽  
Janet L. Hunting ◽  
Nicholas R. Natale
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interaction ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Dihydropyridine Ring

The title compound, C25H27NO4, has a flattened dihydropyridine ring. The benzene and phenyl rings are synclinal to one another, forming a dihedral angle of 49.82 (8)°; the axis of the biphenyl rings makes an 81.05 (9)° angle to the plane of the dihydropyridine ring. In the crystal, N—H...O hydrogen bonds link the molecules into chain motifs running along thea-axis direction. The chains are cross-linked by C—H...O interactions, forming sheet motifs running slightly off the (110) plane, together with an intermolecular interaction between head-to tail biphenyl groups, thus making the whole crystal packing a three-dimensional network. Intramolecular C—H...O hydrogen bonds are also observed.

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

2015 ◽  
Vol 71 (2) ◽  
pp. o122-o122
Author(s):  
V. Shreevidhyaa Suressh ◽  
B. K. Revathi ◽  
S. Abdul Basheer ◽  
S. Ponnuswamy ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Piperidine Ring ◽  
Boat Conformation ◽  
Compound C ◽  
Benzene Rings ◽  
Twisted Boat

In the racemic title compound, C21H24ClNO, the dihedral angle between the planes of the benzene rings is 86.52 (14)° and those between the benzene rings and the piperidine ring are 61.66 (14) and 86.39 (14)°. The piperidine ring adopts a twisted boat conformation. No directional interactions could be detected in the crystal.

scholarly journals Crystal structure of (Z)-2-(1-benzyl-2-oxoindolin-3-ylidene)-N-phenylhydrazine-1-carbothioamide

2015 ◽  
Vol 71 (3) ◽  
pp. o160-o161
Author(s):  
G. Vimala ◽  
J. Haribabu ◽  
R. Karvembu ◽  
B. V. N. Phani Kumar ◽  
A. SubbiahPandi
Keyword(s):  
Phenyl Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The title compound, C22H18N4OS, crystallized with four independent molecules (A,B,CandD) in the asymmetric unit. All four molecules have aZconformation about the C=N bond with the benzyl ring being inclined to the indoline ring mean planes by 73.4 (2), 77.9 (2), 73.2 (2) and 77.2 (2)° in moleculesA,B,CandD, respectively. In moleculesAandB, the phenyl ring is inclined to the mean plane of the indoline ring mean plane by 12.0 (2) and 12.2 (2)°, respectively. However, in moleculesCandD, the same dihedral angles are larger,viz.37.3 (2) and 36.4 (2)°, respectively. Consequently, the benzyl and phenyl rings are almost normal to one another in moleculesAandB[dihedral angles = 80.3 (3) and 87.1 (3)°, respectively], while in moleculesCandD, the same dihedral angles are only 48.8 (2) and 43.8 (3)°, respectively. There is an intramolecular N—H...O hydrogen bond in each molecule with anS(6) ring motif. There are also short intramolecular N—H...N and C—H...S contacts in each molecule. In the crystal, molecules are linkedviaC—H...S hydrogen bonds and C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a final BASF value of 0.110 (1).

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