Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of N-[(morpholin-4-yl)(thio-phen-2-yl)meth-yl]benzamide.

ABSTRACT: In the title compound, C16H18N2O2S, the morpholine ring adopts a chair conformation. The thio-phene ring makes a dihedral angle of 63.54 (14)° with the mean plane of the four C atoms [maximum deviation = 0.010 (3) Å] of the morpholine ring. The benzamide ring is disordered, with four C atoms occupying two sets of sites, with a refined occupancy ratio of 0.502 (4):0.498 (4). These two rings are inclined to one another by 85.2 (4)° and to the thio-phene ring by 72.7 (3) and 13.0 (3)° for the major and minor components, respectively. In the crystal, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains along [001].

SUBMITTER: Prabhu SA

PROVIDER: S-EPMC4518906 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of N-[(morpholin-4-yl)(thio-phen-2-yl)meth-yl]benzamide.

Prabhu S Arun SA Suresh M M Jameel A Abdul AA Padusha M Syed Ali MS Gunasekaran B B

Acta crystallographica. Section E, Crystallographic communications 20150620 Pt 7

In the title compound, C16H18N2O2S, the morpholine ring adopts a chair conformation. The thio-phene ring makes a dihedral angle of 63.54 (14)° with the mean plane of the four C atoms [maximum deviation = 0.010 (3) Å] of the morpholine ring. The benzamide ring is disordered, with four C atoms occupying two sets of sites, with a refined occupancy ratio of 0.502 (4):0.498 (4). These two rings are inclined to one another by 85.2 (4)° and to the thio-phene ring by 72.7 (3) and 13.0 (3)° for the major ...[more]

PMID: 26279929

Similar Datasets

Crystal structure of 4-meth-oxy-N-[(pyrrolidin-1-yl)carbo-thio-yl]benzamide.

Project description:In the title compound, C13H16N2O2S, the pyrrolidine ring has a twisted conformation on the central -CH2-CH2- bond. Its mean plane is inclined to the 4-meth-oxy-benzoyl ring by 72.79 (15)°. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds to the same O-atom acceptor, forming chains along [001]. The chains are linked via slipped parallel π-π inter-actions [inter-centroid distance = 3.7578 (13) Å], forming undulating slabs parallel to (100).

| S-EPMC4438823 | biostudies-literature

Crystal structure of 4-meth-oxy-<i>N</i>-(piperidine-1-carbono-thio-yl)benzamide.

Project description:In the title compound, C14H18N2O2S, the piperidine ring has a chair conformation. Its mean plane is twisted with respect to the 4-meth-oxy-benzoyl ring, with a dihedral angle of 63.0 (3)°. The central N-C(=S)-N(H)-C(=O) bridge is twisted with an N-C-N-C torsion angle of 74.8 (6)°. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming chains along the c-axis direction. Adjacent chains are linked by C-H⋯π inter-actions, forming layers parallel to the ac plane. The layers are linked by offset π-π inter-actions [inter-centroid distance = 3.927 (3) Å], forming a supra-molecular three-dimensional structure.

| S-EPMC5730311 | biostudies-literature

Crystal structures of 3-fluoro-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide, 3-bromo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide and 3-iodo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide.

Project description:In the title compounds, C14H9F4NO, (I), C14H9BrF3NO, (II), and C14H9F3INO, (III), the two benzene rings are inclined to one another by 43.94 (8)° in mol-ecule A and 55.66 (7)° in mol-ecule B of compound (I), which crystallizes with two independent mol-ecules in the asymmetric unit, but by only 10.40 (12)° in compound (II) and 12.5 (2)° in compound (III). In the crystals of all three compounds, N-H⋯O hydrogen bonds link the mol-ecules to form chains propagating along the a-axis direction for (I), and along the b-axis direction for (II) and (III). In the crystal of (I), -A-B-A-B- chains are linked by C-H⋯O hydrogen bonds, forming layers parallel to (010). Within the layers there are weak offset π-π inter-actions present [inter-centroid distances = 3.868 (1) and 3.855 (1) Å]. In the crystals of (II) and (III), the chains are linked via short halogen-halogen contacts [Br⋯Br = 3.6141 (4) Å in (II) and I⋯I = 3.7797 (5) Å in (III)], resulting in the formation of ribbons propagating along the b-axis direction.

| S-EPMC4908555 | biostudies-literature

Crystal structure of N-(propan-2-yl-carbamo-thio-yl)benzamide.

Project description:In the crystal structure of the title compound, C11H14N2OS, the six atoms of the central C2N2OS residue are coplanar (r.m.s. deviation = 0.002 Å), which facilitates the formation of an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) loop. The terminal phenyl ring is inclined with respect to the central plane [dihedral angle = 42.10 (6)°]. The most prominent feature of the crystal packing is the formation of {⋯HNCS}2 synthons resulting in centrosymmetric dimers.

| S-EPMC4331893 | biostudies-literature

Crystal structure of N-(3-benzoyl-4,5,6,7-tetra-hydro-1-benzo-thio-phen-2-yl)benzamide.

Project description:In the title compound, C22H19NO2S, the cyclo-hexene ring adopts a half-chair conformation. The dihedral angles between the plane of the thio-phene ring and those of its amide- and carbonyl-bonded benzene rings are 7.1 (1) and 59.0 (2)°, respectively. An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring. In the crystal, very weak aromatic π-π stacking inter-actions [centroid-centroid separation = 3.9009 (10) Å] are observed.

| S-EPMC4186148 | biostudies-literature

N-[Morpholino(phen-yl)meth-yl]benzamide.

Project description:The title compound, C(18)H(20)N(2)O(2), crystallizes with two mol-ecules in the asymmetric unit. The morpholine rings of both mol-ecules adopt chair conformations. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds. One phenyl ring is disordered over two orientations in a 0.665 (5):0.335 (5) ratio.

| S-EPMC2968586 | biostudies-literature

Crystal structure of N-{4-[(6-chloro-pyridin-3-yl)meth-oxy]phen-yl}-2,6-di-fluoro-benzamide.

Project description:In the title compound, C19H13ClF2N2O2, the conformation of the N-H bond in the amide segment is anti to the C=O bond. The mol-ecule is not planar, with dihedral angles between the central benzene ring and the outer benzene and pyridyl rings of 73.35 (7) and 81.26 (6)°, respectively. A weak intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, N-H⋯N, C-H⋯O and C-H⋯F hydrogen bonds lead to the formation of dimers. The N-H⋯N inversion dimers are linked by π-π contacts between adjacent pyridine rings [centroid-centroid = 3.8541 (12) Å] and C-H⋯π inter-actions. These contacts combine to stack the mol-ecules along the a axis.

| S-EPMC4704742 | biostudies-literature

Crystal structure of 3-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-5-(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione.

Project description:The title compound, C18H20N4O2S2, is a new 1,3,4-oxa-diazole and a key pharmacophore of several biologically active agents. It is composed of a meth-yl(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione moiety linked to a 2-meth-oxy-phenyl unit via a piperazine ring that has a chair conformation. The thio-phene ring mean plane lies almost in the plane of the oxa-diazole ring, with a dihedral angle of 4.35 (9)°. The 2-meth-oxy-phenyl ring is almost normal to the oxa-diazole ring, with a dihedral angle of 84.17 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯S hydrogen bonds and C-H⋯π inter-actions, forming layers parallel to the bc plane. The layers are linked via weak C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [inter-centroid distance = 3.6729 (10) Å], forming a three-dimensional structure. The thio-phene ring has an approximate 180° rotational disorder about the bridging C-C bond.

| S-EPMC4770969 | biostudies-literature

Crystal structure of 2-methyl-sulfanyl-1-(thio-morpholin-4-yl)-ethanone.

Project description:In the title compound, C7H13NOS2, the thio-morpholine ring adopts a chair conformation and the bond-angle sum at the N atom is 360°. The dihedral angle between the amide group and the thio-morpholine ring (all atoms) is 36.48 (12)°. In the crystal, C-H⋯O and C-H⋯S hydrogen bonds link adjacent mol-ecules, forming two-dimensional networks extending parellel to the (011) plane.

| S-EPMC4555416 | biostudies-literature

Crystal structure of 3-({[(morpholin-4-yl)carbono-thio-yl]sulfan-yl}acet-yl)phenyl benzoate.

Project description:In the title compound, C20H19NO4S2, the morpholine ring adopts the expected chair conformation. The central phenyl ring makes dihedral angles of 67.97 (4) and 7.74 (3)°, respectively, with the benzoate phenyl ring and the morpholine mean plane. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming zigzag chains along the b-axis direction. C-H⋯π inter-actions link centrosymmetrically related mol-ecules, reinforcing the three-dimensional structure.

| S-EPMC4257286 | 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