Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tert-Butyl N-[3-hy-droxy-1-phenyl-4-(pyrimidin-2-ylsulfan-yl)butan-2-yl]carbamate monohydrate.

ABSTRACT: In the title hydrate, C(19)H(25)N(3)O(3)S·H(2)O, the configuration at each chiral centre in the organic mol-ecule is S, with the hy-droxy and carbamate substituents being anti [O-C-C-N torsion angle = -179.3 (3)°]. The thio-pyrimidyl and carbamate residues lie to one side of the pseudo-mirror plane defined by the C(5)S backbone of the mol-ecule; this plane approximately bis-ects the benzene ring at the 1- and 4-C atoms. The dihedral angle formed between the terminal rings is 5.06 (18)°. In the crystal, supra-molecular tubes aligned along the b axis are found: these are sustained by a combination of O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds.

SUBMITTER: Gomes CR

PROVIDER: S-EPMC3200972 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

tert-Butyl N-{4-[N-(4-hy-droxy-phen-yl)carbamo-yl]benz-yl}carbamate.

Project description:In the title compound, C(19)H(22)N(2)O(4), the dihedral angle between the aromatic rings is 67.33 (2)°. In the crystal, mol-ecules are linked through N-H⋯O and O-H⋯O hydrogen bonds, generating a two-dimensional network lying parallel to (100). As a result of the twist of the mol-ecular skeleton and the hindrance of the tert-butyl groups, no π-π inter-actions exist between the aromatic rings.

| S-EPMC3470377 | biostudies-literature

tert-Butyl N-(4-hy-droxy-benz-yl)-N-[4-(prop-2-yn-yloxy)benz-yl]carbamate.

Project description:In the crystal structure of the title compound, C(22)H(25)NO(4), inter-molecular O-H?O hydrogen bonds involving the hy-droxy group of the 4-(amimometh-yl)phenol fragment and the C=O group connect the mol-ecules into infinite chains along the c axis. Two C atoms of the propyne group are disordered over two sites with occupancy factors of 0.53?(2) and 0.47?(2).

| S-EPMC3201299 | biostudies-literature

tert-Butyl N-((1S)-2-hy-droxy-1-{N'-[(E)-2-hy-droxy-4-meth-oxy-benzyl-idene]hydrazinecarbon-yl}eth-yl)carbamate.

Project description:The mol-ecule of the title compound, C(16)H(23)N(3)O(6), is twisted about the chiral C atom with the dihedral angle formed between the amide residues being 76.9?(3)°. Overall, the mol-ecule is curved with the terminal organic groups lying to the same side. The conformation about the imine bond [1.291?(5)?Å] is E and an intra-molecular O-H?N hydrogen bond generates an S(6) ring. In the crystal, O-H?O and N-H?O hydrogen bonds involving the hy-droxy, amine and carbonyl groups lead to the formation of supra-molecular layers, which stack along the c-axis direction.

| S-EPMC3212283 | biostudies-literature

tert-Butyl N-{(1S)-1-[(2,4-dihy-droxy-benzyl-idene)hydrazinecarbon-yl]-2-hy-droxy-eth-yl}carbamate ethanol monosolvate.

Project description:The mol-ecule of the title ethanol solvate, C(15)H(21)N(3)O(6)·C(2)H(6)O, adopts a curved shape; the conformation about the imine bond [N=N = 1.287 (3) Å] is E. The amide residues occupy positions almost orthogonal to each other [dihedral angle = 85.7 (2)°]. In the crystal, a network of O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds leads to the formation of supra-molecular arrays in the ab plane with the ethanol mol-ecules lying to the periphery on either side. Disorder in the solvent ethanol mol-ecule was evident with two positions being resolved for the C atoms [site occupancy of the major component = 0.612 (10)].

| S-EPMC3052090 | biostudies-literature

tert-Butyl 4-{[2-amino-4-(2-hy-droxy-phen-yl)pyrimidin-5-yl]meth-yl}piperazine-1-carboxyl-ate.

Project description:In the title compound, C20H27N5O3, the central piperazine ring adopts a chair conformation, with the N-bound carboxyl-ate and methyl-ene substituents occupying bis-ectional and equatorial orientations, respectively. A twist is evident between the aromatic rings [dihedral angle = 25.61?(9)°] but an intra-molecular O-H?N hydrogen bond persists between these. Supra-molecular tapes along [1-10] are formed in the crystal packing through N(amino)-H?O(hydrox-yl) and N(amino)-H?N(pyrimidin-yl) hydrogen bonds, and these are linked into layers in the ab plane by ?-? inter-actions [inter-centroid distance between pyrimidinyl rings = 3.5919?(9)?Å].

| S-EPMC3790435 | biostudies-literature

(2S,3R)-tert-Butyl N-[4-(N-benzyl-4-fluoro-benzene-sulfonamido)-3-hy-droxy-1-phenyl-butan-2-yl]carbamate.

Project description:In the title mol-ecule, C(28)H(33)FN(2)O(5)S, the mean plane about the tertiary amine group (sum of the angles subtended at the sp(2)-hybridized N atom = 359.7°) forms a dihedral angle of 16.66?(6)° with the phenyl ring adjacent to the carbamate group. The sulfonamide benzene ring and the hy-droxy group lie to either side of the C(2)NS plane, whereas the benzyl-phenyl (connected to the N atom) and carbamate substituents lie to the other side. Supra-molecular layers propagating in the ac plane are found in the crystal, linked by hy-droxy-sulfonamide O-H?O and carbamate-carbamate N-H?O hydrogen bonds along with C-H?O and C-H?? inter-actions.

| S-EPMC3344084 | biostudies-other

1-(3-tert-Butyl-4-hy-droxy-phen-yl)ethanone.

Project description:The title compound, C(12)H(16)O(2), is approximately planar (r.m.s. deviation = 0.030?Å), apart from two methyl groups of the tert-butyl unit [deviations of the C atoms = 1.140?(2) and -1.367?(1)?Å]. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into hexa-meric rings with R(6) (6)(48) graph-set motifs.

| S-EPMC3007371 | biostudies-literature

1,3-Bis(3-tert-butyl-2-hy-droxy-5-meth-oxy-benz-yl)hexa-hydro-pyrimidin-5-ol monohydrate.

Project description:The asymmetric unit of the title compound, C28H42N2O5·H2O, consists of one half of the organic mol-ecule and one half-mol-ecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl group at the central ring is disordered over two equally occupied positions. The six-membered ring adopts a chair conformation, and the 2-hy-droxy-benzyl substituents occupy the sterically preferred equatorial positions. The aromatic rings make dihedral angles of 75.57?(9)° with the mean plane of the heterocyclic ring. The dihedral angle between the two aromatic rings is 19.18?(10)°. The mol-ecular structure features two intra-molecular phenolic O-H?N hydrogen bonds with graph-set motif S(6). In the crystal, mol-ecules are connected via O-H?O hydrogen bonds into zigzag chains running along the a-axis direction.

| S-EPMC4051104 | biostudies-other

tert-Butyl N-{4-methyl-3-[4-(3-pyrid-yl)pyrimidin-2-yl-oxy]phen-yl}carbamate.

Project description:In the mol-ecule of the title compound, C(21)H(22)N(4)O(3), the pyrimidine ring is oriented at dihedral angles of 0.51?(3) and 50.76?(3)° to the pyridine and benzene rings, respectively. In the crystal structure, inter-molecular N-H?N hydrogen bonds link the mol-ecules into centrosymmetric dimers, forming R(2) (2)(24) ring motifs; the dimers are linked by inter-molecular C-H?O hydrogen bonds into a two-dimensional network. ?-? contacts between the benzene rings and between the pyrimidine and pyridine rings [centroid-centroid distances = 3.891?(1) and 3.646?(1)?Å, respectively] may further stabilize the structure. Two weak C-H?? inter-actions are also present.

| S-EPMC2977178 | biostudies-literature

5-tert-Butyl-2-hy-droxy-3-(2-thien-yl)benzaldehyde.

Project description:In the crystal structure of the title compound, C(15)H(16)O(2)S, the thio-phene ring is essentially planar (r.m.s. deviation = 0.006 Å for all non-H atoms) and roughly coplanar with the benzene ring, the dihedral angle between the mean planes of the rings being 4.35 (8)°. An intra-molecular O-H⋯O hydrogen bond is observed between the OH group and the aldehyde O atom.

| S-EPMC3007824 | 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