Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-[(Methyl-sulfan-yl)meth-yl]benzamide.

ABSTRACT: In the title compound, C(9)H(11)NOS, the phenyl ring and formamide unit make a dihedral angle of 23.93?(14)°, whereas the (methyl-sulfan-yl)methyl group is oriented at a dihedral angle of 61.31?(8)° with respect to the phenyl ring. There are inter-molecular N-H?O hydrogen bonds, forming C(4) chains along the [010] direction. These polymeric chains are linked by C-H?O hydrogen bonds to form polymeric sheets in the (110) plane.

SUBMITTER: Khan MR

PROVIDER: S-EPMC3295445 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-[(Methyl-sulfan-yl)meth-yl]benzamide.

Khan Muhammad Riaz MR Khan Azim A Tahir M Nawaz MN Adeel Muhammad M Ahmad Saeed S

Acta crystallographica. Section E, Structure reports online 20120210 Pt 3

In the title compound, C(9)H(11)NOS, the phenyl ring and formamide unit make a dihedral angle of 23.93 (14)°, whereas the (methyl-sulfan-yl)methyl group is oriented at a dihedral angle of 61.31 (8)° with respect to the phenyl ring. There are inter-molecular N-H⋯O hydrogen bonds, forming C(4) chains along the [010] direction. These polymeric chains are linked by C-H⋯O hydrogen bonds to form polymeric sheets in the (110) plane. ...[more]

PMID: 22412556

Similar Datasets

Methyl 2-[4-(tri-fluoro-meth-yl)phenyl-sulfan-yl]benzoate.

Project description:In the title compound, C15H13F3O2S, the dihedral angle between the benzene rings is 79.5 (1)°. The ester group is twisted by 7.6 (1)° from the mean plane of the adjacent benzene ring. Disorder was modeled over two sites for one F atom of the tri-fluoro-methyl group with an occupancy ratio of 0.54 (6):0.46 (6). In the crystal, mol-ecules are linked via weak C-H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to (101). The networks are linked via C-H⋯π inter-actions, leading to the formation of a three-dimensional supra-molecular structure.

| S-EPMC3884328 | biostudies-literature

(E)-1-[2-(Methyl-sulfan-yl)phen-yl]-2-({(E)-2-[2-(methyl-sulfan-yl)phen-yl]hydrazinyl-idene}(nitro)-meth-yl)diazene.

Project description:In the title compound, C(15)H(15)N(5)O(2)S(2), the phenyl rings make dihedral angles of 4.03?(4) and 9.77?(5)° with the plane defined by the central N-N-C-N-N atoms (r.m.s. deviation = 0.010?Å). The C-S-C-C torsion angles of the methyl-sulfanyl groups with their respective phenyl rings are -7.47?(13) and -72.07?(13)°. The shortest centroid-centroid distance of 3.707?Å occurs between the two ?-systems N-N-C-N-N and the benzene ring in the diazene 1-position. The H atom bound to the N atom is involved in intra-molecular N-H?N and N-H?S contacts, while the nitro O atoms are involved in inter-molecular C-H?O contacts.

| S-EPMC3254534 | biostudies-literature

Crystal structure of 2,3,5,6-tetra-kis[(methyl-sulfan-yl)meth-yl]pyrazine.

Project description:The title compound, C12H20N2S4, synthesized by the reaction of 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine with sodium methane-thiol-ate, crystallizes with a half -mol-ecule in the asymmetric unit. The whole mol-ecule is generated by inversion symmetry; the inversion centre being located in the centre of the pyrazine ring. The mol-ecule has an S-shaped conformation with two (methyl-sulfan-yl)methyl substituent arms directed above the plane of the pyrazine ring and two below. The C(H3)-S-C(H2)-C(aromatic) torsion angles are 70.47 (18) and -67.65 (17)°, respectively. In the crystal, mol-ecules are linked via weak C-H⋯S hydrogen bonds, forming chains along [001] and enclosing R 2 (2)(12) ring motifs. The chains are linked by further weak C-H⋯S hydrogen bonds, forming sheets lying parallel to (101).

| S-EPMC4186201 | biostudies-literature

Crystal structure of 4-methyl-N-{[1-(4-methyl-benzo-yl)piperidin-4-yl]meth-yl}benzamide.

Project description:In the title compound, C22H27N2O2, the piperidine ring adopts a half-chair conformation with the benzene rings inclined in a trans orientation with respect to the piperidine ring [dihedral angle between the benzene rings = 89.1 (1)°]. In the crystal, a three-centre asymmetric N-H⋯O/C-H⋯O hydrogen-bonding inter-action leads to the formation of chains extending along the a-axis direction.

| S-EPMC4257237 | biostudies-literature

5-[(4-Meth-oxy-benz-yl)sulfan-yl]-2-methyl-1,3,4-thia-diazole.

Project description:The title mol-ecule, C(11)H(12)N(2)OS(2), is twisted with a dihedral angle of 83.63?(12)° between the 1,3,4-thia-diazole and benzene rings. The meth-oxy group deviates slightly from the attached benzene ring, with a C-C-O-C torsion angle of 4.2?(4)°. In the crystal, mol-ecules are linked by weak C-H?N inter-actions and stacked along the c axis.

| S-EPMC3050388 | biostudies-literature

Methyl N-({[2-(2-meth-oxy-acetamido)-4-(phenyl-sulfan-yl)phen-yl]amino}[(meth-oxy-carbonyl)imino]methyl)carbamate.

Project description:In the title compound, C(20)H(22)N(4)O(6)S, the phenyl and benzene rings form a dihedral angle of 58.75?(5)°. Intra-molecular N-H?O and N-H?N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, mol-ecules are linked via N-H?O, N-H?N, C-H?S and C-H?O hydrogen bonds, forming two-dimensional networks parallel to the bc plane.

| S-EPMC3297308 | biostudies-literature

N'-[Bis(benzyl-sulfan-yl)methyl-idene]-4-meth-oxy-benzohydrazide.

Project description:In the title compound, C(23)H(22)N(2)O(2)S(2), the dihedral angles between the 4-meth-oxy-substituted phenyl ring and the other two phenyl rings are 84.4?(4) and 77.7?(1)°, respectively, while the dihedral angle between the two phenyl rings is 57.5?(2)°. The amino group is not involved in an N-H hydrogen bond. The crystal packing is established by inter-molecular C-H?O packing inter-actions involving a relatively rare weak three-center hydrogen bond between the keto O atom and H atoms of the two nearby phenyl rings, which link the mol-ecules into chains running along the a axis. Additional weak inter-molecular hydrogen-bond inter-actions between the 4-meth-oxy O atom and one of the phenyl rings and provide added stability to the crystal packing.

| S-EPMC3007250 | biostudies-literature

3,3-Bis[(4-meth-oxy-phen-yl)sulfan-yl]-1-methyl-piperidin-2-one.

Project description:The piperidone ring in the title compound, C(20)H(23)NO(3)S(2), has a distorted half-chair conformation with the central methyl-ene atom of the propyl fragment lying 0.696 (1) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.071 Å). One of the S-bound phenyl rings is almost perpendicular to the mean plane through the piperidone ring, whereas the other is splayed [dihedral angles = 71.95 (6) and 38.42 (6)°]. In the crystal, C-H⋯O and C-H⋯π inter-actions lead to the formation of supra-molecular layers in the ab plane.

| S-EPMC3393893 | biostudies-literature

Crystal structure of 2-((1E)-{2-[bis-(2-methyl-benzyl-sulfan-yl)methyl-idene]hydrazin-1-yl-idene}meth-yl)-6-meth-oxy-phenol.

Project description:In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å). One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3) and 70.06 (3)° with the central plane, and 63.28 (4)° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7)°. The S2C=N, N-N and N-N=C bond lengths of 1.2919 (19), 1.4037 (17) and 1.2892 (19) Å, respectively, suggest limited conjugation over these atoms; the configuration about the N-N=C bond is E. An intra-molecular O-H⋯N hydrogen bond is noted. In the crystal, phen-yl-meth-oxy C-H⋯O and phen-yl-phenyl C-H⋯π inter-actions lead to supra-molecular double chains parallel to the b axis. These are connected into a layer via meth-yl-phenyl C-H⋯π inter-actions, and layers stack along the a axis, being connected by weak π-π inter-actions between phenyl rings [inter-centroid distance = 3.9915 (9) Å] so that a three-dimensional architecture ensues.

| S-EPMC4438809 | biostudies-literature

N-[(1,3-Benzodioxol-5-yl)meth-yl]-4-methyl-benzamide: an analogue of capsaicin.

Project description:In the title compound, C16H15NO3, the five-membered 1,3-dioxole ring is in an envelope conformation with the methyl-ene C atom as the flap atom [lying 0.202?(3)?Å out of the plane formed by the other four atoms]. The benzene ring makes a dihedral angle of 84.65?(4)° with the best least-squares plane through the 1,3-benzodioxole fused-ring system, which substitutes the 2-methoxyphenol moiety in capsaicin. In the crystal, mol-ecules are connected into a zigzag supra-molecular chain along the c-axis direction by N-H?O hydrogen bonds. These chains are connected into a layer in the ac plane by C-H?? inter-actions.

| S-EPMC3588503 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data