Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-[(Morpholin-4-yl)carbonothio-yl]-4-nitro-benzamide.

ABSTRACT: In the title compound, C(12)H(13)N(3)O(4)S, the nitro group is slightly twisted [6.58?(11)°] from the benzene ring plane. The morpholine ring adopts a chair form. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains along [110]. There are also ?-? contacts [centroid-centroid distance = 3.8301?(11)?Å] and C-H?? inter-actions to stack neighbouring benzene rings and link the chains into a three-dimensional network. C-H?O and C-H?S inter-actions are also observed.

SUBMITTER: Saeed S

PROVIDER: S-EPMC2979403 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-[(Morpholin-4-yl)carbonothio-yl]-4-nitro-benzamide.

Saeed Sohail S Mehmood Rashid R Wong Wing-Tak WT Waris Ghulam G Manan Abdul A

Acta crystallographica. Section E, Structure reports online 20100522 Pt 6

In the title compound, C(12)H(13)N(3)O(4)S, the nitro group is slightly twisted [6.58 (11)°] from the benzene ring plane. The morpholine ring adopts a chair form. In the crystal, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains along [110]. There are also π-π contacts [centroid-centroid distance = 3.8301 (11) Å] and C-H⋯π inter-actions to stack neighbouring benzene rings and link the chains into a three-dimensional network. C-H⋯O and C-H⋯S inter-actions are also observed. ...[more]

PMID: 21579507

Similar Datasets

4-Nitro-N-(3-nitro-phen-yl)benzamide.

Project description:The title compound, C(13)H(9)N(3)O(5), prepared as a solid derivative of 3-nitro-analine via reaction with 4-nitro-benzoyl chloride, crystallizes in a chiral space group. The mol-ecule is non-planar with a dihedral angle of 26.1?(1)° between the two benzene rings. Both nitro groups are twisted slightly out of the plane of their corresponding benzene rings, making dihedral angles of 10.7?(4) and 13.5?(4)°. The mol-ecules are stacked along the a axis with benzene ring centroid-centroid distances of 3.8878?(6)?Å. In the crystal, inter-molecular benzene C-H?O inter-actions involving one nitro group and the carbonyl group link the mol-ecules, forming chains along [001]. An additional set of aromatic C-H?O inter-actions with the second nitro group form chains along [101], connecting adjacent chains to create layers perpendicular to the b axis.

| S-EPMC3201324 | biostudies-literature

4-Nitro-N-(4-nitro-benzo-yl)benzamide.

Project description:The central acetyl-acetamide moiety in the title compound, C(14)H(9)N(3)O(6), is buckled [e.g. the C-N-C-O torsion angle is 14.3?(6)°] but the r.m.s. deviation for the five atoms is 0.044?Å. The benzene rings lie on the same side of the central plane, forming dihedral angles of 37.17?(15) and 28.58?(19)° with it. The dihedral angle between the two rings is 17.8?(2)° indicating that the mol-ecule is curved. The carbonyl groups are syn to each other and anti to the amino H atom. This allows for the formation of N-H?O hydrogen bonds in the crystal, which leads to twisted chains along the b axis. Positional disorder (50:50) of the O atoms was modelled for both the nitro groups.

| S-EPMC3089125 | biostudies-literature

N-(2-Nitro-phen-yl)benzamide.

Project description:In the title compound, C(13)H(10)N(2)O(3), the central C-C(=O)-N-C amide unit makes dihedral angles of 21.68?(4) and 19.08?(4)°, respectively, with the phenyl and nitro-benzene rings. The two aromatic rings are inclined at 3.74?(3)° and the nitro group is skewed out of the attached benzene ring plane by 18.55?(8)°. An intra-molecular N-H?O inter-action to an O atom of the nitro substituent generates an S(6) ring motif. In the crystal, C-H?O contacts generate two centrosymmetric ring systems with R(2) (2)(14) and R(2) (2)(20) graph-set motifs, forming zigzag chains down the a axis. ?-? inter-actions between adjacent phenyl and nitro-benzene rings [centroid-centroid distance = 3.6849?(6)?Å] also form centrosymmetric dimers. These and an additional C-H?O hydrogen bond generate an extensive three-dimensional network structure.

| S-EPMC2977104 | biostudies-literature

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

Project description: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].

| S-EPMC4518906 | biostudies-literature

N-(2-Chloro-4-nitro-phen-yl)-2-nitro-benzamide.

Project description:In the title compound, C(13)H(8)ClN(3)O(5), the dihedral angle between the two aromatic rings is 70.74 (6)°. The nitro groups of the Cl-substituted and benzamide benzene rings are twisted by 2.6 (1) and 31.3 (2)°, respectively. The crystal packing shows inter-molecular C-H⋯O hydrogen bonds that link mol-ecules into sheets stacked along [010].

| S-EPMC2961029 | biostudies-literature

3-Nitro-N-(8-quinol-yl)benzamide.

Project description:The title compound, C(16)H(11)N(3)O(3), crystallizes with two independent mol-ecules which are almost identical to each other in the asymmetric unit. The dihedral angle between the quinoline ring system and the nitro-benzene ring is 51.04 (9)° in one of the mol-ecules and 48.91 (9)° in the other. The crystal packing is stabilized by C-H⋯O hydrogen bonds and π-π inter-actions, with a centroid-centroid distance of 3.6010 (15) Å.

| S-EPMC2960006 | biostudies-literature

4-Nitro-N-(8-quinol-yl)benzamide.

Project description:In the title compound, C(16)H(11)N(3)O(3), the amide group is twisted away from the plane of the quinoline benzene ring by 3.93 (5)°, but is twisted away from the nitro-benzene ring by 22.68 (4)°. A weak intra-molecular C-H⋯O hydrogen bond is observed. In the crystal structure, mol-ecules are linked into a chain along the a axis by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2959822 | biostudies-literature

N-(Diethyl-carbamothio-yl)-4-nitro-benzamide.

Project description:In the title compound, C(12)H(15)N(3)O(3)S, the 4-nitro and carbonyl groups are nearly coplanar with the benzene ring [C-C-N-O = -175.72 (14) and C-C-C-O = 172.75 (14)°]. The diethyl-carbamothioyl group is twisted significantly from the plane of the benzene ring [C-N-C-N = -89.79 (15)°] with the S atom pointing away from each of these groups [C-N-C-S = 91.12 (14)°]. In the crystal, an inter-molecular N-H⋯O hydrogen bond, which forms an infinite polymeric chain along the c axis, and weak C-H⋯O and C-H⋯S hydrogen bonds are observed.

| S-EPMC2983343 | biostudies-literature

N-[(2-Chloro-phen-yl)sulfon-yl]-3-nitro-benzamide.

Project description:In the title compound, C13H9ClN2O5S, the dihedral angle between the benzene rings is 74.86 (11)°. The mol-ecule is twisted at the S atom, with a dihedral angle of 82.53 (13)° between the sulfonyl benzene ring and the S-N-C=O segment. In the crystal, mol-ecules are linked into inversion dimers through pairs of N-H⋯O hydrogen bonds, thereby forming R 2 (2)(8) loops. Mol-ecules are linked into C(7) [010] chains by weak C-H⋯O hydrogen bonds, and C-H⋯π inter-actions are also observed.

| S-EPMC3770368 | biostudies-literature

Crystal structure of 2-nitro-N-(2-nitro-phen-yl)benzamide.

Project description:In the title compound, C13H9N3O5, the mean plane of the non-H atoms of the central amide fragment C-N-C(=O)-C [r.m.s. deviation = 0.0442 Å] forms dihedral angles of 71.76 (6) and 24.29 (10)° with the C-bonded and N-bonded benzene rings, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds forming C(4) chains along [100]. Weak C-H⋯O contacts link the mol-ecules into (100) sheets containing edge-fused R 4 (4)(30) rings. Together, the N-H⋯O and C-H⋯O hydrogen bonds generate a three-dimensional network.

| S-EPMC4459296 | 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