Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-[(S)-1-(3,5-Dimethyl-2-hydroxy-phenyl)-ethyl]-N-[(R)-2-hydr-oxy-1-phenyl-ethyl]ammonium chloride.

ABSTRACT: In the title compound, C(18)H(24)NO(2) (+)·Cl(-), the absolute configuration of the new stereogenic centre (the C atom with a CH(2)OH substituent) was unambiguously determined to have an R configuration. The dihedral angle between the two aromatic rings is 30.82?(2)°. Inter-molecular N-H?Cl and O-H?Cl hydrogen bonds and intra-molecular N-H?O hydrogen bonds stabilize the crystal structure.

SUBMITTER: Zhang G

PROVIDER: S-EPMC2915299 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-[(S)-1-(3,5-Dimethyl-2-hydroxy-phenyl)-ethyl]-N-[(R)-2-hydr-oxy-1-phenyl-ethyl]ammonium chloride.

Zhang Guangyou G Gu Xungang X Wang Xiangbo X Wang Wanhui W Li Shuchun S

Acta crystallographica. Section E, Structure reports online 20071212 Pt 1

In the title compound, C(18)H(24)NO(2) (+)·Cl(-), the absolute configuration of the new stereogenic centre (the C atom with a CH(2)OH substituent) was unambiguously determined to have an R configuration. The dihedral angle between the two aromatic rings is 30.82 (2)°. Inter-molecular N-H⋯Cl and O-H⋯Cl hydrogen bonds and intra-molecular N-H⋯O hydrogen bonds stabilize the crystal structure. ...[more]

PMID: 21200807

Similar Datasets

5-Hydr-oxy-1-(3-hydr-oxy-2-naphtho-yl)-3,5-dimethyl-2-pyrazoline.

Project description:In the title mol-ecule, C(16)H(16)N(2)O(3), intra-molecular O-H?O hydrogen bonds influence the mol-ecular conformation. Inter-molecular O-H?O hydrogen bonds [O?O = 2.922?(2)?Å] link the mol-ecules into centrosymmetric dimers. Weak inter-molecular C-H?O inter-actions assemble these dimers into layers parallel to the bc plane.

| S-EPMC2962119 | biostudies-literature

3,5-Dicarb-oxy-2,6-dimethyl-pyridinium chloride dihydrate.

Project description:In the title compound, C(9)H(10)NO(4) (+)·Cl(-)·2H(2)O, both the cation and the anion have crystallographic twofold rotation symmetry; in the former, one N and one C atom lie on the rotation axis. In the crystal structure, the ions and water mol-ecules are linked via O-H?O, O-H?Cl and N-H?Cl hydrogen bonds into layers parallel to (101).

| S-EPMC2979551 | biostudies-literature

Dimethyl (1-hydr-oxy-1,2-diphenyl-ethyl)phospho-nate.

Project description:In the crystal of the title compound, C(16)H(19)O(4)P, the mol-ecules are dimerized with R(2) (2)(10) ring motifs through the hydr-oxy and P=O O atoms. The dihedral angle between the aromatic rings is 66.89?(9)°. There are ?-? inter-actions [centroid-centroid distance = 3.9669?(16)?Å] between the benzene rings of adjacent benzyl groups. A C-H?? inter-action between the aromatic rings where C-H is from a benzyl group is also present.

| S-EPMC2977278 | biostudies-literature

Dimethyl (1-hydr-oxy-1,2-diphenyl-ethyl)phospho-nate.

Project description:In the mol-ecule of the title compound, C(16)H(19)O(4)P, the coordination around the P atom is distorted tetra-hedral. The aromatic rings are oriented at a dihedral angle of 72.28?(11)°. Intra-molecular C-H?O hydrogen bonding result in the formation of five- and six-membered rings. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules. There is also a weak C-H?? inter-action.

| S-EPMC2968507 | biostudies-literature

Diethyl (1-hydr-oxy-1-phenyl-ethyl)phospho-nate.

Project description:The title compound, C(12)H(19)O(4)P, has a distorted tetra-hedral geometry around the P atom. The molecules form dimers with R(2) (2)(10) ring motifs due to inter-molecular O-H⋯O hydrogen bonds. The double-bonded O atom of the phospho-nate group behaves as an acceptor and the hydr-oxy group acts as a donor. Both of the ethyl groups are disordered with occupancies of 0.55:0.45 and 0.725:0.275.

| S-EPMC2969021 | biostudies-literature

4-Hydr-oxy-N'-(3,5-dichloro-2-hydroxy-benzyl-idene)benzohydrazide.

Project description:In the title compound, C(14)H(10)Cl(2)N(2)O(3), the dihedral angle between the two benzene rings is 5.1?(2)°. The mol-ecule adopts an E configuration with respect to the C=N bond and an intra-molecular O-H?N inter-action is present. In the crystal structure, mol-ecules are linked through inter-molecular N-H?O and O-H?O hydrogen bonds.

| S-EPMC2969228 | biostudies-literature

{2-Hydr-oxy-3-[4-(2-methoxy-ethyl)-phen-oxy]prop-yl}isopropyl-ammonium hemisuccinate.

Project description:Metoprolol, a widely used adrenoreceptor blocking drug, is commonly administered as the succinate or tartrate salt. The structure of metoprolol succinate, C(15)H(26)NO(3) (+)·0.5C(4)H(4)O(4) (2-), is characterized by the presence of ribbons in which cations, generated by N-protonation of the metoprolol mol-ecules, are hydrogen bonded to succinate anions. The dicarboxylic acid transfers its H atoms to two metoprolol mol-ecules; the asymmetric unit contains one cation and half an anion, the latter possessing twofold rotational symmetry. There are localized nets of O-H?O and N-H?O hydrogen bonds along a ribbon, within centrosymmetric arrangements formed by pairs of metoprolol cations and pairs of anions, each of the latter contributing with one of its carboxyl groups to the localized net. This arrangement is repeated along the ribbon by the operation of the twofold axis bis-ecting the anion, as well as by the lattice translation.

| S-EPMC2969523 | biostudies-literature

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phenyl-eth-oxy)meth-yl]pyrimidine-2,4(1H,3H)dione.

Project description:In the title pyrimidine derivative, C(24)H(28)N(2)O(3), the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethyl-benzyl substituent, whereas it is nearly parallel to the benzene ring of the pheneth-oxy-methyl unit, with a dihedral angle of 8.17 (8)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by a pair of amide-uracil N-H⋯O hydrogen bonds into an inversion R(2) (2)(8) dimer. These dimers are stacked along the b axis through π-π inter-actions with a centroid-centroid distance of 3.9517 (8) Å. Weak C-H⋯π inter-actions are also present.

| S-EPMC3343994 | biostudies-literature

(4-Hydr-oxy-3-nitro-benz-yl)methyl-ammonium chloride.

Project description:The title compound, C(8)H(11)N(2)O(3) (+)·Cl(-), was synthesized as an inter-mediate in the development of a new sugar sensor. The structure displays N-H?Cl and O-H?O hydrogen bonding, as well as weak O-H?Cl inter-actions and ?-? stacking (3.298?Å). There are two formula units in the asymmetric unit.

| S-EPMC2960751 | biostudies-other

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(3-phenyl-prop-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

Project description:The pyrimidine ring of the title compound, C(25)H(30)N(2)O(3), is approximately planar (r.m.s. deviation = 0.003?Å); the C atom at the 5-position deviates by 0.012?(3)?Å from the mean plane and the C atom at the 6-position by 0.038?(3)?Å. In the mol-ecule, the pyrimidine ring is oriented at 86.72?(9) and 59.75?(9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35?(9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O atom at the 4-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer.

| S-EPMC3275006 | 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