Browse
Submit Data
Databases
API
Help
Login

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Anilino-3-nitro-N-phenyl-benzamide.

ABSTRACT: In the title compound, C(19)H(15)N(3)O(3), the anilino and benzamide rings make dihedral angles of 10.66?(16) and 50.39?(16)°, respectively, with the nitro-substituted benzene ring. The nitro group is slightly twisted by 11.49?(17)° with respect to the attached benzene ring. There is an intra-molecular N-H?O hydrogen bond forming an S(6) ring. In the crystal, weak inter-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules into a chain parallel to the b axis. Futhermore, weak slipped ?-? inter-actions [centroid-centroid distance = 3.819?(2)?Å, inter-planar distance = 3.567?Å and offset angle [how is the offset angle defined?] = 21°] between the anilino ring and its symmetry-related counterpart may help to stabilize the packing.

SUBMITTER: Chen G

PROVIDER: S-EPMC3011462 | BioStudies | 2010-01-01T00:00:00Z

REPOSITORIES: biostudies

ACCESS DATA

Json Xml

Similar Datasets

1-[2-(2,6-Dichloro-benz-yloxy)-2-(2-fur-yl)eth-yl]-1H-benzimidazole.

Project description:In the mol-ecule of the title compound, C(20)H(16)Cl(2)N(2)O(2), the planar benzimidazole ring system is oriented with respect to the furan and dichloro-benzene rings at dihedral angles of 53.39?(6) and 31.04?(5)°, respectively. In the crystal structure, inter-molecular C-H?Cl hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(8) dimers. These dimers are connected via a C-H?? contact between the benzimidazole and the furan rings, and ?-? contacts between the benz-imidazole and dichloro-benzene ring systems [centroid-centroid distances = 3.505?(1), 3.567?(1), 3.505?(1) and 3.567?(1)?Å].

1000-01-01 | S-EPMC2962068 | BioStudies

Crystal structure of 5-fluoro-2-(3-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10F2O2S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015?(1)?Å] and the 3-fluoro-phenyl ring is 26.60?(5)°. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds, and by ?-? inter-actions between the benzo-furan rings of inversion-related mol-ecules [centroid(benzene)-centroid(furan) distance = 3.819?(2)?Å], forming a three-dimensional network.

1000-01-01 | S-EPMC4257342 | BioStudies

Crystal structure of 2-oxo-2H-chromen-7-yl 4-fluoro-benzoate.

Project description:In the title compound, C16H9FO4, (I), the benzene ring is oriented at an acute angle of 59.03?(15)° relative to the coumarin plane (r.m.s deviation = 0.009?Å). This conformation of (I) is stabilized by an intra-molecular C-H?O hydrogen bond, which closes a five-membering ring. In the crystal, mol-ecules of (I) form infinite zigzag chains along the b-axis direction, linked by C-H?O hydrogen bonds. Furthermore, the crystal structure is supported by ?-? stacking inter-actions between neighbouring pyrone and benzene or coumarin rings [centroid-centroid distances in the range 3.5758?(18)-3.6115?(16)?Å], as well as C=O?? inter-actions [O?centroid distances in the range 3.266?(3)-3.567?(3)?Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4?(4)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.

1000-01-01 | S-EPMC5947504 | BioStudies

(E)-1-[2-(2-Nitro-styr-yl)-1-phenyl-sulfonyl-1H-indol-3-yl]propan-1-one.

Project description:In the title compound, C25H20N2O5S, the phenyl ring makes dihedral angles of 89.88?(8) and 13.98?(8)°, respectively, with the indole ring system and the nitro-benzene ring. The dihedral angle between the indole ring system and the nitro-benzene ring is 88.48?(11)°. The mol-ecular structure is stabilized by a weak intra-molecular C-H?O inter-action. In the crystal, ?-? inter-actions, with centroid-centroid distances of 3.6741?(18) and 3.8873?(17)?Å, link the mol-ecules into layers parallel to the ab plane.

1000-01-01 | S-EPMC3998310 | BioStudies

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2-nitro-benzoate.

Project description:In the title compound, C(13)H(12)N(4)O(6), the mean plane through the nitro-benzene forms a dihedral angle of 37.38?(15)° with the plane through the imidazole ring. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N inter-actions together with ?-? stacking inter-actions between nitro-benzene rings [centroid-centroid distance = 3.788?(3)?Å] and between imidazole rings [centroid-centroid distance = 3.590?(2)?Å].

1000-01-01 | S-EPMC2983685 | BioStudies

N-Cyclo-hexyl-N'-(4-nitro-benzo-yl)thio-urea.

Project description:In the title compound, C(14)H(17)N(3)O(3)S, the nitro group is twisted slightly by 2.6?(3)° from the benzene ring plane and the thio-ureido group makes a dihedral angle of 52.06?(4)° with the benzene ring. The cyclo-hexyl ring displays a chair conformation. An intra-molecular N-H?O inter-action is present. In the crystal, inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. ?-? inter-actions between inversion-related benzene rings (centroid-centroid distance = 4.044?Å) and C-H?? inter-actions (H?centroid distance = 3.116?Å) between one methyl-ene cyclo-hexyl H atom and the benzene ring are also present.

2010-01-01 | S-EPMC2979108 | BioStudies

(2E)-1-(3-Bromo-phen-yl)-3-(4,5-dimeth-oxy-2-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(14)BrNO(5), the dihedral angle between the 3-bromo-substituted benzene ring and the 4,5-dimeth-oxy-2-nitro-phenyl ring is 15.2?(1)°. The dihedral angles between the mean plane of the propenone group and the mean planes of the 3-bromo-substituted benzene and 4,5-dimeth-oxy-2-nitro-phenyl rings are 6.9?(6) and 20.5?(5)°, respectively. Weak inter-molecular C-H?O inter-actions contribute to crystal stability and ?-? inter-actions [centroid-centroid distances = 3.7072?(18) and 3.6326?(18)?Å] are also observed.

1000-01-01 | S-EPMC3009291 | BioStudies

N-(1,10-Phenanthrolin-5-yl)-4-(2-pyridyl)-benzamide monohydrate.

Project description:In the title mol-ecule, C(24)H(16)N(4)O·H(2)O, the benzene ring of the 1,10-phenanthroline group and that of the 2-phenyl-pyridine group are respectively twisted by 67.9?(1) and 15.3?(3)° from the carbamoyl group defined by the plane of the O=C-N group of atoms. The water mol-ecule is hydrogen bonded to one of the phenanthroline N atoms. In the crystal structure, significant ?-? stacking inter-actions occur, with centroid-to-centroid separations in the range 3.567-3.681?(2)?Å.

1000-01-01 | S-EPMC2959443 | BioStudies

2-{2-[(2,6-Dichloro-phen-yl)amino]-phen-yl}ethanol.

Project description:In the title compound, C(14)H(13)Cl(2)NO, the 2,6-dichloro-anilino unit is roughly planar (r.m.s. deviation = 0.0298?Å) and makes a dihedral angle of 67.71?(4)° with the benzene ring containing the ethanol group. The C-C-O fragment is oriented at a dihedral angle of 64.94?(9)° with respect to its parent benzene ring. The molecular conformation is stabilised by a bifurcated N-H?(O,Cl) hydrogen bond. C-H??, O-H?? and ?-? inter-actions [centroid-centroid distance = 3.5706?(11)?Å] stabilize the crystal structure.

1000-01-01 | S-EPMC3051747 | BioStudies

Crystal structure and Hirshfeld surface analysis of ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-di-phenyl-propan-2-yl-idene)hydrazin-yl]-5-nitro-2-oxido-benzene-sulfonate dihydrate.

Project description:In the anion of the title hydrated salt, C2H10N22+·C21H13N3O8S2-·2H2O, the planes of the phenyl rings and the benzene ring of the 5-nitro-2-oxido-benzene-sulfonate group are inclined to one another by 44.42?(11), 56.87?(11) and 77.70?(12)°. In the crystal, the anions are linked to the cations and the water mol-ecules by N-H?O and O-H?O hydrogen bonds, forming a three-dimensional network. Furthermore, there are face-to-face ?-? stacking inter-actions between the centroids of one phenyl ring and the benzene ring of the 5-nitro-2-oxido-benzene-sulfonate group [centroid-centroid distance = 3.8382?(13)?Å and slippage = 1.841?Å]. A Hirshfeld surface analysis was conducted to verify the contributions of the different inter-molecular inter-actions.

1000-01-01 | S-EPMC6038648 | BioStudies

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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