Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Isopropyl 4-nitro-benzoate.

ABSTRACT: In the mol-ecule of the title compound, C(10)H(11)NO(4), the nitro group is approximately coplanar with the benzene ring [dihedral angle = 4.57?(10)°], while the carboxyl-ate group is slightly twisted, making an angle of 12.16?(8)°. In the crystal, weak inter-molecular C-H?O hydrogen bonding and ?-? stacking inter-actions [centroid-centroid distances = 3.670?(2) and 3.665?(2)?Å] are observed.

SUBMITTER: Zou P

PROVIDER: S-EPMC3201251 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Bis[1-(isopropyl-ideneamino)guanidinium] bis-(3-nitro-benzoate) monohydrate.

Project description:The asymmetric unit of the title salt hydrate, 2C(4)H(11)N(4) (+)·2C(7)H(4)NO(4) (-)·H(2)O, comprises two independent 1-(isopropyl-ideneamino)guanidinium cations, two independent 3-nitro-benzoate anions and a water mol-ecule of crystallization. There are minimal geometric differences between the two planar [maximum deviations 0.061?(2) and 0.088?(2)?Å] cations, and between the two almost planar anions [C-C-C-O and C-C-N-O torsion angles of 0.3?(3) and 11.1?(4) °, respectively in the first anion and -173.7?(2) and -0.1?(4), respectively in the second anion]. Extensive O-H?O and N-H?O hydrogen bonding between all components of the structure leads to the formation of a two-dimensional array with an undulating topology in the bc plane.

| S-EPMC2972075 | biostudies-literature

Isopropyl 4-amino-benzoate.

Project description:The title compound, C10H13NO2, crystallizes with two mol-ecules (A and B) in the asymmetric unit. For A, the dihedral angle between the plane of the phenyl ring and the i-propyl substituent is 65.4 (3)° while for B this angle is 67.8 (3)°. In the crystal, the mol-ecules are linked by N-H⋯O and N-H⋯N hydrogen bonds to generate double chains propagating in the [100] direction.

| S-EPMC9635424 | biostudies-literature

Isopropyl 3,4-dihy-droxy-benzoate.

Project description:In the crystal structure of the title compound, C(10)H(12)O(4), O-H⋯O hydrogen bonds incorporating R(2) (2)(10) and R(2) (2)(14) motifs link mol-ecules into chains along [1[Formula: see text]0]. An intra-molecular O-H⋯O hydrogen bond is also observed.

| S-EPMC3238893 | biostudies-literature

Isopropyl 4-chloro-3,5-dinitro-benzoate.

Project description:In the title compound, C(10)H(9)ClN(2)O(6), the two nitro groups and the ester group are oriented with respect to the benzene ring at dihedral angles of 49.42?(13)/87.61?(13) and 9.10?(10)°, respectively. In the crystal structure, a weak C-H?O inter-action is present. A short Cl?O contact of 2.972?(2)?Å is also observed in the crystal structure.

| S-EPMC3009116 | biostudies-literature

Guanidinium 3-nitro-benzoate.

Project description:The title compound, CH(6)N(3) (+)·C(7)H(4)NO(4) (-), an anhydrous guanidinium salt, shows a N-H⋯O hydrogen-bond network in which the guanidinium cation is involved in three cyclic R(2) (1)(6) hydrogen-bonding associations with separate carboxyl-ate O-atom acceptors. Further peripheral associations include a cyclic R(1) (2)(4) cation-anion inter-action, forming inter-linked undulating sheets in the three-dimensional structure.

| S-EPMC3007565 | biostudies-literature

Imidazolium 3-nitro-benzoate.

Project description:In the title compound, C(3)H(5)N(2) (+)·C(7)H(4)NO(4) (-), the benzene ring forms a dihedral angle of 40.60 (5)° with the imidizolium ring. The nitro-benzoate anion is approximately planar: the benzene ring makes dihedral angles of 3.8 (3) and 3.2 (1)° with the nitro and carboxyl-ate groups, respectively. In the crystal structure, the cations and anions are linked by inter-molecular N-H⋯O hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC2977721 | biostudies-literature

4-Isopropyl-amino-3-nitro-benzonitrile.

Project description:In the title compound, C(10)H(11)N(3)O(2), the nitro group is essentially coplanar with the aromatic ring [dihedral angle = 3.4?(3)°] and forms an intra-molecular N-H?O hydrogen bond with the amine group. In the crystal, weak aromatic C-H?O and C-H?N hydrogen bonds link the mol-ecules. Weak aromatic ring ?-? inter-actions [minimum ring centroid-centroid separation = 3.9841?(16)?Å] are also present.

| S-EPMC3254521 | biostudies-literature

Isopropyl 3,4,5-trihy-droxy-benzoate.

Project description:In the title compound, C(10)H(12)O(5), the dihedral angle between the benzene ring is almost coplanar with the attached C(O)-O-C group [dihedral angle = 0.32?(15)°]. In the crystal, two intermolecular O-H?O hydrogen bonds make R(4) (4)(26) ring mofits.

| S-EPMC3295442 | biostudies-other

N-Isopropyl-3-methyl-2-nitro-benzamide.

Project description:In the title compound, C(11)H(14)N(2)O(3), the bond lengths and angles are within normal ranges. Weak inter-molecular N-H?O inter-actions link the mol-ecules into chains along the a axis. A non-classical intra-molecular C-H?O inter-action (nitro O atom and a H atom of the nearest methyl group) is found, forming a six-membered ring with a twisted conformation. This six-membered ring has a twisted conformation.

| S-EPMC2970120 | biostudies-literature

4-Formyl-2-nitro-phenyl 3-nitro-2-methyl-benzoate.

Project description:In the title formyl nitro aryl benzoate derivative, C15H10N2O7, the benzene rings form a dihedral angle of 4.96?(3)°. The mean plane of the central ester group, C-O-C-(=O)-C (r.m.s. deviation = 0.0484?Å), is twisted away from the formyl nitro aryl and benzoate rings by 46.61?(5) and 49.93?(5)°, respectively. In the crystal, the mol-ecules are packed forming C-H?O inter-actions in chains which propagate along [010]. Edge-fused R (3) 3(15) rings are generated along this direction.

| S-EPMC3914067 | 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