Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Dimethyl-amino-2-hydroxy-benzoyl)benzoic acid methanol solvate.

ABSTRACT: In the title compound, C(16)H(15)NO(4)·CH(4)O, the dihedral angle between the benzene rings is 75.21 (5)°. The structure is stabilized by an intra-molecular O-H⋯O inter-action [O⋯O = 2.589 (2) Å]. The solvent mol-ecule links symmetry-related mol-ecules of the complex via hydrogen bonds with O⋯O separations of 2.631 (2) and 2.815 (2) Å. C-H⋯O hydrogen bonds are also present.

SUBMITTER: Guo JC

PROVIDER: S-EPMC2959920 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-{(E)-N'-[2-(8-Quinolyloxy)acetyl]hydrazonomethyl}benzoic acid methanol solvate.

Project description:In the title compound, C(19)H(15)N(3)O(4)·CH(4)O, the mean planes of the benzene ring and the quinoline system make a dihedral angle of 6.7?(2)°. The acetohydrazide host mol-ecules are connected via inter-molecular O-H?O hydrogen bonds into two-dimensional zigzag sheets extending in the ab plane. The methanol solvent mol-ecule is linked to the host mol-ecule via inter-molecular N-H?O and O-H?N hydrogen bonds.

| S-EPMC2969234 | biostudies-literature

4-(4-Methylbenzenesulfonamido)benzoic acid N,N-dimethyl-formamide mono-solvate.

Project description:In the title compound, C(14)H(13)NO(4)S·C(3)H(7)NO, the C-S-N-C torsion angle of -64.55?(17)° defines the folded conformation of the mol-ecule. The dihedral angle between the benzene rings is 83.367?(6)°. In a crystal, mol-ecules are linked into a chain along a axis through inter-molecular N-H?O and O-H?O hydrogen bonds. There is also an intra-molecular C-H?? inter-action.

| S-EPMC3089350 | biostudies-literature

4-(2-Benzoyl-ethyl)benzoic acid.

Project description:The title compound, C(16)H(14)O(3), adopts a conformation in which each functional group is almost coplanar with its adjacent ring, while the two aromatic rings are twisted with respect to one another with a dihedral angle of 78.51?(3)°. The compound dimerizes by standard centrosymmetric hydrogen-bonded carboxyl pairing [O?O = 2.6218?(11)?Å and O-H?O = 176?(2)°]. The packing includes two inter-molecular C-H?O close contacts with the ketone group.

| S-EPMC2962032 | biostudies-literature

7-Dimethyl-amino-2-phenyl-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine methanol solvate.

Project description:7-Dimethyl-amino-2-phenyl-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine crystallized with one mol-ecule of methanol to give the title compound, C(12)H(13)N(7)·CH(3)OH. The triazolo[1,5-a][1,3,5]triazine heterocyclic core is essentially planar as are both amino groups that are involved in ?-electron delocalization with the triazolo[1,5-a][1,3,5]triazine nucleus. The methyl groups of the dimethyl-amino fragment are involved in the formation of weak intra-molecular C-H?N hydrogen bonds with the N atoms of the heterocyclic system. The crystal packing is stabilized by inter-molecular N-H?N hydrogen bonds between the triazolo[1,5-a][1,3,5]triazine mol-ecules. The methanol solvent mol-ecule also participates in the formation of the crystal structure via inter-molecular O-H?N, N-H?O and weak C-H?O hydrogen bonds, linking the layers of triazolo[1,5-a][1,3,5]triazine mol-ecules.

| S-EPMC2959306 | biostudies-literature

2-[1-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)-1H-benzimidazol-2-yl]benzoic acid methanol solvate.

Project description:The condensation of 2-carb-oxy-benzaldehyde with 1,2-phenyl-enediamine unexpectedly yielded the title compound, C(22)H(14)N(2)O(4)·CH(4)O. The benzimidazole ring system is almost perpendicular to the phthalazine ring system, making a dihedral angle of 88.4?(5)°. Inter-molecular O-H?N and O-H?O hydrogen-bonding inter-actions stabilize the crystal structure.

| S-EPMC3007451 | biostudies-literature

2-((E)-{2-[(1E)-(2,4-Dihydroxy-benzyl-idene)amino]phen-yl}iminiometh-yl)-5-hydroxy-phenolate methanol solvate.

Project description:The asymmetric unit of the title compound, C(20)H(16)N(2)O(4)·CH(3)OH, contains two Schiff base zwitterions and two methanol solvent mol-ecules. The dihedral angles between the central benzene ring and the two outer benzene rings of the Schiff base are 2.57?(7) and 52.30?(7)° in one mol-ecule and 5.83?(7) and 49.82?(7)° in the other mol-ecule. Intra-molecular O-H?N and N-H?O hydrogen bonds generate S(6) ring motifs, whereas intra-molecular N-H?N hydrogen bonds generate S(5) ring motifs. In the crystal structure, O-H?O, hydrogen bonds and weak C-H?O inter-actions link the mol-ecules into one-dimensional chains along the b-axis direction and are further connected by O-H?O and weak C-H?O inter-actions into a three-dimensional network. C-H?? and ?-? inter-actions [centroid-centroid distances = 3.6228?(9) and 3.6881?(9)?Å] are also observed in the crystal structure.

| S-EPMC2961737 | biostudies-literature

2-Amino-4,6-dimethyl-pyrimidine-benzoic acid (1/1).

Project description:The crystal of the title compound, C(6)H(9)N(3)·C(7)H(6)O(2), contains tetra-meric hydrogen-bonded units comprising a central pair of 2-amino-pyrimidine mol-ecules linked across a centre of inversion by N-H?N hydrogen bonds and two pendant benzoic acid mol-ecules attached through N-H?O and O-H?N hydrogen bonds. These hydrogen-bonded units are arranged into layers in (002).

| S-EPMC2969298 | biostudies-other

3-Amino-benzoic acid-4-nitro-benzoic acid (1/1).

Project description:In the title 1:1 adduct, C(7)H(5)NO(4)·C(7)H(7)NO(2), the nitro group of the 4-nitro benzoic acid is twisted from the attached ring by 4.40?(8)°. In the crystal, the mol-ecules are linked into ribbon-like structures along [150] and [10] via O-H?O, N-H?O, N-H?N and C-H?O inter-molecular hydrogen bonds.

| S-EPMC2960102 | biostudies-literature

4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)benzene-sulfonamide-benzoic acid (1/1).

Project description:The constituents of the title co-crystal, C(12)H(14)N(4)O(2)S·C(7)H(6)O(2), are connected by an eight-membered hetero-synthon {?NCNH?OCOH}, whereby the carb-oxy-lic acid forms donor and acceptor hydrogen bonds with a pyrimidine N atom and the adjacent amine, respectively. The dimeric aggregates thus formed are arranged in rows with their terminal NH(2) groups forming N-H?O hydrogen bonds with neighbouring aggregates to form a two-dimensional array in the ac plane with an overall T-shaped topology. Layers inter-digitate along the b axis being connected by C-H?O, C-H?? and ?-? [centroid-centroid distance = 3.6316?(19)?Å] inter-actions.

| S-EPMC3008015 | biostudies-literature

Bis(1,3-dimethyl-1H-imidazolium) hexa-fluoro-silicate methanol 0.33-solvate.

Project description:The title compound, 6C5H9N2 (+)·3SiF6 (2-)·CH3OH, (I), was prepared by recrystallization of the crude salt from methanol along with solvent-free 2C5H9N2 (+)·SiF6 (2-) (II). Crystals of these solvatomorphs can be separated manually. The solvate (I) crystallizes in a rare hexa-gonal space group P6/mcc. Its asymmetric unit comprises one half of an imidazolium cation bis-ected by the crystallographic m-plane, one-sixth and one-twelfth of two crystallographically independent SiF6 (2-) dianions (Si atoms are located on the 3.2 and 6/m inversion centres), and one-twelfth of a methanol mol-ecule (C atoms are situated on the 622 inversion centres, other atoms are disordered between general positions). In (I), all F atoms of 3.2-located SiF6 (2-) dianions participate in the formation of symmetry-equivalent contacts to the H atoms of imidazolium fragments, thus forming rod-type ensembles positioned on the -6 axes. These 'pillar' rods are, in turn, F?H inter-linked through SiF6 (2-) dianions disordered around the 6/m centres. The twelvefold disordered methanol mol-ecules are appended to this array by O-H?F hydrogen bonds to the 6/m located SiF6 (2-) dianions. In terms of graph-set notation, the first and second level networks in (I) are N 1 = C 2 (2)(7)[3R 4 (4)(14)]D 2 (2)(4) and N 2 = D 2 (2)(5) (C-H?O hydrogen bonds are not considered). After locating all symmetrically independent atoms in the cation and anions, there remained a strong (> 3 e Å(-3)) residual electron density peak located at the 622 inversion centre. Treatment of this pre-refined model with the SQUEEZE procedure in PLATON [Spek (2009). Acta Cryst. D65, 148-155] revealed two voids per unit cell, indicative of the presence of the solvent methanol mol-ecule disordered about the 622 inversion centre.

| S-EPMC3793724 | biostudies-literature

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