Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(3-Chloro-phen-yl)-3-methyl-benzamide hemihydrate.

ABSTRACT: In the title compound, C(14)H(12)ClNO·0.5H(2)O, the N-H bond is in an anti conformation to the C=O bond. The two aromatic rings make a dihedral angle of 49.5?(1)°. The water mol-ecule lies on a twofold rotation axis. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds connect the mol-ecules into a three-dimensional network.

SUBMITTER: Rodrigues VZ

PROVIDER: S-EPMC2984021 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-(3-Chloro-phen-yl)-3-methyl-benzamide hemihydrate.

Rodrigues Vinola Zeena VZ Tokarčík Miroslav M Gowda B Thimme BT Kožíšek Jozef J

Acta crystallographica. Section E, Structure reports online 20100331 Pt 4

In the title compound, C(14)H(12)ClNO·0.5H(2)O, the N-H bond is in an anti conformation to the C=O bond. The two aromatic rings make a dihedral angle of 49.5 (1)°. The water mol-ecule lies on a twofold rotation axis. In the crystal, inter-molecular N-H⋯O and O-H⋯O hydrogen bonds connect the mol-ecules into a three-dimensional network. ...[more]

PMID: 21580793

Similar Datasets

N-(3-Chloro-phen-yl)-4-methyl-benzamide hemihydrate.

Project description:In the title compound, C(14)H(12)ClNO·0.5H(2)O, the water mol-ecule is located on a twofold axis of symmetry. The meta-Cl atom in the aniline ring is positioned anti to the N-H bond. The two benzene rings make a dihedral angle of 40.40?(11)°. The crystal structure is stabilized by inter-molecular N-H?O and O-H?O hydrogen bonds, which link the mol-ecules into chains along the a axis.

| S-EPMC3247315 | biostudies-literature

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

Project description:In the structure of the title compound, C(14)H(12)ClNO, the N-H and C=O bonds are trans to each other. Furthermore, the C=O bond is syn to the ortho-methyl group in the benzoyl ring, similar to what is observed in 2-methyl-N-(4-methyl-phen-yl)benzamide and 2-methyl-N-phenyl-benzamide. The amide linkage (-NHCO-) makes dihedral angles of 36.9?(7) and 46.4?(5)° with the aniline and benzoyl rings, respectively, while the dihedral angle between the benzoyl and aniline rings is 83.1?(1)°. In the crystal structure, mol-ecules form chains running along the b axis through N-H?O hydrogen bonds.

| S-EPMC2968167 | biostudies-literature

4-Chloro-N-(3-methyl-phen-yl)benzamide.

Project description:In the title compound, C(14)H(12)ClNO, the meta-methyl substituent in the aniline ring is positioned anti to the N-H bond. The dihedral angle between the rings is 12.4?(1)°. The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds, which link the mol-ecules into C(4) chains running along the c-axis direction.

| S-EPMC3247319 | biostudies-literature

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

Project description:The asymmetric unit of the title compound, C(14)H(12)ClNO, contains two independent mol-ecules in which the dihedral angles between the two aromatic rings are 51.76?(6) and 51.48?(7)°. The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds, which link the mol-ecules into chains running along the c axis.

| S-EPMC3201415 | biostudies-literature

N-(4-Chloro-phen-yl)-4-methyl-benzamide.

Project description:In the title compound, C(14)H(12)ClNO, the aromatic rings make a dihedral angle of 59.25?(5)°. The methyl group is disordered over two equally occupied positions. In the crystal, N-H?O hydrogen bonds link the mol-ecules into infinite C(4) chains running along the a axis.

| S-EPMC3247456 | biostudies-literature

2-Chloro-N-(2-methyl-phen-yl)benzamide.

Project description:In the title compound, C(14)H(12)ClNO, the two aromatic rings are almost coplanar, making a dihedral angle of 4.08?(18)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into infinite chains running along the a axis.

| S-EPMC3379489 | biostudies-literature

N-(4-Chloro-phen-yl)-3-methyl-benzamide.

Project description:In the structure of the title compound, C(14)H(12)ClNO, the conformations of the N-H and C=O bonds are anti to each other. Furthermore, the conformation of the C=O bond is syn to the meta-methyl group in the benzoyl ring. The central -NH-C(=O)- amido group makes a dihedral angle of 32.4?(1)° with the benzoyl ring and 36.1?(1)° with the anilino ring. The dihedral angle between the two benzene rings is 68.4?(1)°. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains running along the a axis.

| S-EPMC2971070 | biostudies-literature

N-(3-Chloro-phen-yl)-2-methyl-benzamide.

Project description:The conformation of the N-H bond in the structure of the title compound, C(14)H(12)ClNO, is anti to the meta-chloro substituent in the aniline ring, while the C=O bond is syn to the ortho-methyl substituent in the benzoyl ring. The conformations of the N-H and C=O bonds are anti to each other, similar to those observed in 2-methyl-N-(3-methyl-phen-yl)benzamide (N3MP2MBA). The -NHC(=O)- group makes a dihedral angle of 55.8 (7)° with the benzoyl ring, while the angle between the benzoyl and aniline rings is 37.5 (1)°; the respective values for N3MP2MBA are 55.2 (7) and 36.2 (1)°. N-H⋯O hydrogen bonds link the mol-ecules into infinite chains running along the c axis.

| S-EPMC2961145 | biostudies-literature

N-(2-Chloro-phen-yl)-2-methyl-benzamide.

Project description:In the structure of the title compound (N2CP2MBA), C(14)H(12)ClNO, the conformations of the N-H and C=O bonds are trans to each other. Furthermore, the conformation of the N-H bond is syn to the ortho-chloro group in the aniline ring and the C=O bond is syn to the ortho-methyl substituent in the benzoyl ring, similar to what is observed in 2-chloro-N-(2-chloro-phen-yl)benzamide and 2-methyl-N-phenyl-benzamide. The amide group makes almost the same dihedral angles of 41.2 (14) and 42.2 (13)° with the aniline and benzoyl rings, respectively, while the dihedral angle between the benzoyl and aniline rings is only 7.4 (3)°. The mol-ecules in N2CP2MBA are packed into chains through N-H⋯O hydrogen bonds.

| S-EPMC2962055 | biostudies-literature

3-Chloro-N-(3-methyl-phen-yl)benzamide.

Project description:In the mol-ecular structure of the title compound, C(14)H(12)ClNO, the meta-Cl atom in the benzoyl ring is positioned syn to the C=O bond, while the meta-methyl group in the aniline ring is positioned anti to the N-H bond. The two aromatic rings make a dihedral angle of 77.4 (1)°. In the crystal, the molecules are linked by N-H⋯O hydrogen bonds, forming C(4) chains propagating in [010].

| S-EPMC3238934 | 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