Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of phenyl N-(4-nitro-phen-yl)carbamate.

ABSTRACT: The asymmetric unit of the title compound, C13H10N2O4, contains two independent mol-ecules (A and B). The dihedral angle between the aromatic rings is 48.18 (14)° in mol-ecule A and 45.81 (14)° in mol-ecule B. The mean plane of the carbamate N-C(=O)-O group is twisted slightly from the attached benzene and phenyl rings, making respective dihedral angles of 12.97 (13) and 60.93 (14)° in A, and 23.11 (14) and 59.10 (14)° in B. In the crystal, A and B mol-ecules are arranged alternately through N-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming chains along the a axis. The chains are further linked by C-H⋯O hydrogen bonds into a double-chain structure.

SUBMITTER: AaminaNaaz Y

PROVIDER: S-EPMC4719927 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.

Project description:The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C-N-C-O torsion angle of -170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains. The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

| S-EPMC4518992 | biostudies-literature

Methyl N-(4-nitro-phen-yl)carbamate.

Project description:In the title mol-ecule, C(8)H(8)N(2)O(4), the nitro and meth-oxy-carbonyl groups are twisted from the plane of aromatic ring by 5.1?(1) and 6.2?(1)°, respectively. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules related by translation along the b axis into chains. Weak inter-molecular C-H?O inter-actions link further these chains into sheets parallel to the bc plane.

| S-EPMC3120399 | biostudies-literature

Crystal structures of ethyl {2-[4-(4-iso-propyl-phen-yl)thia-zol-2-yl]phen-yl}carbamate and ethyl {2-[4-(3-nitro-phen-yl)thia-zol-2-yl]phen-yl}carbamate.

Project description:The title compounds, C21H22N2O2S (I) and C18H15N3O4S (II), are structural analogs of the alkaloid Thio-sporine B. Both mol-ecules adopt a near-planar V-shaped conformation, which is consolidated by intra-molecular N-H?N and C-H?O hydrogen bonds. The crystal structure of (I) consists of mlecular stacks along the a axis, in which the mol-ecules are linked to each other by ?(S)??(C) inter-actions. In the crystal of (II), mol-ecules are linked into chains by C-H?O hydrogen bonds and the chains are cross-linked into (100) sheets by ?-? stacking inter-actions.

| S-EPMC5120716 | biostudies-literature

4-Nitro-phenyl N-(2-sulfamoylphen-yl)carbamate.

Project description:In the title mol-ecule, C13H11N3O6S, the dihedral angle between the benzene rings is 35.52?(8)°. An intra-molecular N-H?O hydrogen bond forms an S(6) ring. In the crystal, mol-ecules are linked via N-H?O hydrogen bonds into chains along [101] incorporating R2(2)(8) and R2(2)(16) rings.

| S-EPMC3588507 | biostudies-literature

Phenyl N-(4-methoxy-phen-yl)carbamate.

Project description:The asymmetric unit of the title compound, C(14)H(13)NO(3), contains two crystallographically independent mol-ecules, in which the aromatic rings are oriented at dihedral angles of 75.64?(3) and 83.14?(3)°. An N-H?O hydrogen bond links the two mol-ecules. Weak intramolecular C-H?O inter-actions are observed in the two mol-ecules. In the crystal structure, inter-molecular N-H?O and C-H?O inter-actions link the mol-ecules into a two-dimensional network.

| S-EPMC2977260 | biostudies-literature

Phenyl N-(2-methyl-phen-yl)carbamate.

Project description:In the title compound, C(14)H(13)NO(2), the aromatic rings attached to the O and N atoms make dihedral angles of 62.65?(9) and 38.28?(11)°, respectively, with the central carbamate group. The benzene rings are oriented at a dihedral angle of 39.22?(10)°. In the crystal, a very weak C-H?? inter-action occurs.

| S-EPMC2969480 | 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

Crystal structure of 3-(2-nitro-phen-yl)-1-(1-phenyl-sulfonyl-1H-indol-3-yl)propan-1-one.

Project description:In the title compound, C23H18N2O5S, the phenyl and benzene rings subtend dihedral angles of 78.18?(10) and 30.18?(9)°, respectively, with the indole ring system (r.m.s. deviation = 0.022?Å). The crystal structure features weak C-H?O and C-H?? inter-actions, which link the mol-ecules into a three-dimensional network.

| S-EPMC4645035 | biostudies-literature

Crystal structure of diethyl [(4-nitro-phenyl-amino)(2-hy-droxy-phen-yl)meth-yl]phospho-nate methanol monosolvate.

Project description:In the title compound, C17H21N2O6P·CH3OH, the planes of the 4-nitro-aniline and 2-hy-droxy-phenyl groups form a dihedral angle of 84.04 (8)°. The P atom exhibits tetra-hedral geometry involving two O-ethyl groups, a Cα atom and a double-bonded O atom. In the crystal, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds link the α-amino-phospho-nic acid and methanol mol-ecules into chains that propagate parallel to the a axis.

| S-EPMC4186192 | biostudies-literature

Crystal structure of diethyl 2-acet-oxy-2-[3-(4-nitro-phen-yl)-3-oxo-1-phenyl-prop-yl]malonate.

Project description:In the racemic title compound, C24H25NO9, the dihedral angle between the planes of the two benzene-ring systems is 80.16 (6)°, while the side-chain conformation is stabilized by a methyl-ene-carboxyl C-H⋯O hydrogen bond. Weak inter-molecular C-H⋯O hydrogen bonds form inversion dimers [graph set R 2 (2)(16)] which are linked into chains extending along a. Further C-H⋯O hydrogen bonding extends the structure along b through cyclic R 2 (2)(10) motifs. Although no π-π aromatic ring inter-actions are present in the structure, C-H⋯π ring inter-actions across c generate an overall three-dimensional supra-molecular structure.

| S-EPMC4770977 | 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