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 Crystal structure of 2-(3-bromophenyl)-1,3-dithiane

2015 ◽  
Vol 71 (3) ◽  
pp. o179-o180 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Ignez Caracelli ◽  
Hélio A. Stefani ◽  
Olga Gozhina ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Mirror Symmetry ◽  
Chair Conformation ◽  
Equatorial Position ◽  
Compound C ◽  
First Approximation

In the title compound, C10H11BrS2, 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 bromobenzene ring occupies an equatorial position and forms a dihedral angle of 86.38 (12)° with the least-squares plane through the 1,3-dithiane ring. Thus, to a first approximation the molecule has mirror symmetry with the mirror containing the bromobenzene ring and the 1,4-disposed C atoms of the 1,3-dithiane ring. In the crystal, molecules associateviaweak methylene–bromobenzene C—H...π and π–π [Cg...Cg= 3.7770 (14) Å for centrosymmetrically related bromobenzene rings] interactions, forming supramolecular layers parallel to [10-1]; these stack with no specific intermolecular interactions between them.

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 2,4-Dichloro-1-iodo-6-nitrobenzene

2014 ◽  
Vol 70 (5) ◽  
pp. o607-o607 ◽  
Author(s):  
Xueshu Li ◽  
Sean Parkin ◽  
Hans-Joachim Lehmler
Keyword(s):  
Crystal Structure ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Mirror Symmetry ◽  
Mirror Plane ◽  
Compound C ◽  
Close Contacts

In the crystal structure of the title compound, C6H2Cl2INO2, there are weak C—H...Cl interactions and I...O [3.387 (4) Å] close contacts. These interactions form sheets in theacplane, with the closest contact between adjacent planes occurring between inversion-related nitro O atoms [3.025 (8) Å]. The molecule possesses mirror symmetry, with the halogen, N and C atoms all lying in the mirror plane. Hence, the dihedral angle between the benzene ring and the nitro group is 90°.

scholarly journals Crystal structure ofN,N′-[(thiophene-2,5-diyl)bis(methanylylidene)]di-p-toluidine

2015 ◽  
Vol 71 (6) ◽  
pp. o403-o403 ◽  
Author(s):  
Raina Boyle ◽  
Guy Crundwell ◽  
Neil M. Glagovich
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Rotation Axis ◽  
Condensation Reaction ◽  
Maximum Deviation ◽  
Compound C ◽  
Toluenesulfonic Acid

The title compound, C20H18N2S, was synthesized by the condensation reaction betweenp-toluidine and thiophene-2,5-dicarboxaldehye in refluxing toluene withp-toluenesulfonic acid added as catalyst. The molecule lies on a twofold rotation axis and adopts anEorientation with respect to the azomethine bonds. The dihedral angle between the unqiue benzene ring and the least-squares plane [maximum deviation = 0.0145 (14) Å] containing the azomethine and thiophene groups is 32.31 (6)°.

scholarly journals Crystal structure of (E)-1-([1,1′-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one

2015 ◽  
Vol 71 (2) ◽  
pp. o119-o120
Author(s):  
D. Shanthi ◽  
T. Vidhyasagar ◽  
K. Rajeswari ◽  
M. Kayalvizhi ◽  
G. Vasuki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings

In the title compound, C21H15NO3, the molecule has anEconformation about the C=C bond, and the C—C=C—C torsion angle is −178.24 (18)°. In the molecule, the planes of the terminal rings are twisted by an angle of 42.19 (10)°, while the biphenyl part is not planar, with a dihedral angle between the rings of 39.2 (1)°. The dihedral angle between the nitrophenyl ring and the inner benzene ring is 5.56 (9)°. The 3-nitro group is approximately coplanar with the benzene ring to which it is attached [O—N—C—C = 0.1 (3)°]. In the crystal, molecules are linkedviaC—H...π interactions, involving the terminal benzene rings, forming corrugated layers parallel to (100).

scholarly journals 2-Chloro-4-(3,3-dichloroallyloxy)-1-nitrobenzene

2012 ◽  
Vol 68 (6) ◽  
pp. o1598-o1598
Author(s):  
Xiao-feng Yu ◽  
Zheng-jun Xia ◽  
Chun-ya Li
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Compound C

In the crystal structure of the title compound, C9H6Cl3NO3, molecules are connected by C—H...O hydrogen bonds, forming chains along the b axis. The dihedral angle between the benzene ring and the plane of the nitro group is 16.2 (1)° and that between the benzene ring and the plane of the dichloroallyl group is 10.2 (1)°.

scholarly journals 4-Methoxy-N-(4-nitrobenzyl)aniline

2012 ◽  
Vol 68 (4) ◽  
pp. o988-o988
Author(s):  
Kamini Kapoor ◽  
Vivek K. Gupta ◽  
Indresh Kumar ◽  
Nisar A. Mir ◽  
Rajni Kant
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings

In the title compound, C14H14N2O3, the nitro group is nearly coplanar with the benzene ring to which it is bonded [dihedral angle = 1.70 (2)°], and this ring ispara-substituted by the aminomethylene group. The dihedral angle between the benzene rings is 57.8 (1)°. The crystal structure is stabilized by N—H...O and C—H...O hydrogen bonds and weak C—H...π interactions are also observed.

scholarly journals Crystal structure of (E)-N-[(2-methoxynaphthalen-1-yl)methylidene]-3-nitroaniline

2015 ◽  
Vol 71 (12) ◽  
pp. o941-o942
Author(s):  
Devika Bhai R. ◽  
C. R. Girija ◽  
Shalini Suresh ◽  
Ramakrishna Reddy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Stacking Interactions ◽  
Naphthalene Ring ◽  
Compound C

In the title compound, C18H14N2O3, the dihedral angle between the naphthalene ring system and the benzene ring is 59.99 (13)°. A short intramolecular C—H...N contact closes anS(6) ring. The nitro group is disordered over two orientations in a statistical ratio. In the crystal, weak C—H...O hydrogen bonds and very weak π–π stacking interactions [centroid–centroid separation = 3.9168 (17) Å] are observed.

scholarly journals Crystal structure of 1-[(6-chloropyridin-3-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline

2015 ◽  
Vol 71 (6) ◽  
pp. 660-662
Author(s):  
S. Jeyaseelan ◽  
H. R. Rajegowda ◽  
R. Britto Dominic Rayan ◽  
P. Raghavendra Kumar ◽  
B. S. Palakshamurthy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Dihedral Angle ◽  
Title Compound ◽  
Bond Angle ◽  
Chair Conformation ◽  
Aromatic Rings ◽  
Compound C

The tetrahydropyridine ring of the quinoline system in the title compound, C14H13ClN2O2S, adopts a half-chair conformation with the bond-angle sum at the N atom being 350.0°. The dihedral angle between the least-squares planes of the two aromatic rings is 50.13 (11)°. In the crystal, inversion dimers linked by pairs of C—H...O hydrogen bonds generateR22(10) loops. Additional intermolecular C—H...O hydrogen bonds generateC(7) chains along [100].

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