Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 5-(1-benzo-furan-2-yl)-3-(4-methyl-phen-yl)-4,5-di-hydro-1,2-oxazol-5-ol.

ABSTRACT: In the title compound, C18H15NO3, the isoxazole moiety adopts a shallow envelope conformation, with the C atom bearing the OH group displaced by 0.148 (1) Å from the mean plane through the other four atoms. The mean plane of this ring (all atoms) subtends dihedral angles of 87.19 (6) and 15.51 (7)° with the benzo-furan ring system (r.m.s. deviation = 0.007 Å) and the 4-methylphenyl ring, respectively. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, generating [001] C(5) chains, with adjacent mol-ecules in the chain related by c-glide symmetry. Weak C-H⋯O inter-actions link the chains into a three-dimensional network.

SUBMITTER: Ravi AJ

PROVIDER: S-EPMC4518973 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-Methyl-1,1-diphenyl-2-[(4S)-4-phenyl-4,5-di-hydro-1,3-oxazol-2-yl]propan-1-ol.

Project description:In the title compound, C25H25NO2, the phenyl ring on the 1,3-oxazole ring is disordered over two positions with occupancies of 0.600 (4) and 0.400 (4). The inter-planar angle between these two disordered rings is 77.8 (2)°. There is an intra-molecular O-H⋯N hydrogen bond of moderate strength. In the crystal, C-H⋯π inter-actions interconnect neighbouring molecules. The absolute structure has been derived from the known absolute structure of the reagents.

| S-EPMC3772460 | biostudies-literature

Crystal structures and Hirshfeld surface analyses of bis-(4,5-di-hydro-furan-2-yl)di-methyl-silane and (4,5-di-hydro-furan-2-yl)(meth-yl)di-phenyl-silane.

Project description:The title compounds, C10H16O2Si (1) and C17H18OSi (2), are classified as di-hydro-furylsilanes, which show great potential as building blocks for various functionalized silanes. They both crystallize in the space group P in the triclinic crystal system. Analyses of the Hirshfeld surfaces show packing-determining inter-actions for both compounds, resulting in a polymeric chain along the [011] for silane 1 and a layered-inter-connected structure along the b-axis direction for silane 2.

| S-EPMC8739194 | biostudies-literature

cis-2-(4-Meth-oxy-phen-yl)-4-methyl-1,2-di-hydro-naphthalen-1-ol.

Project description:The stereochemistry and regiochemistry of the title compound, C18H18O2, were determined by the X-ray analysis. There are two independent mol-ecules in the asymmetric unit in which the dihedral angles between the benzene rings are 88.31?(4) and 86.27?(4)°. The cyclo-hexene rings are in half-chair conformations. In the crystal, O-H?O hydrogen bonds link alternating types of mol-ecules into chains along [010] with graph-set C 2 (2)(4).

| S-EPMC4011258 | biostudies-literature

2,6-Bis[(4R,5R)-4,5-diphenyl-4,5-di-hydro-1,3-oxazol-2-yl]pyridine.

Project description:The mol-ecule of the title compound, C(35)H(27)N(3)O(2), lies on a twofold rotation axis passing through the pyridine ring. The five-membered ring is approximately flat (r.m.s. deviation = 0.065?Å) and is essentially coplanar [dihedral angle = 4.2?(2)°] with the pyridine ring.

| S-EPMC3120343 | biostudies-literature

Dipentyl 2,6-di-amino-benzo[1,2-b:4,5-b']di-furan-3,7-di-carboxyl-ate.

Project description:The title compound, C22H28N2O6, crystallizes with one half-mol-ecule in the independent unit, the mol-ecule being located on an inversion centre. The penthyl groups are in the all-trans conformation and an almost planar conformation of the whole mol-ecule is observed [maximum deviation from the least-squares plane through all non-H atoms is 0.0229?(17)?Å for an N atom]. The amino groups are involved in intra- and inter-molecular hydrogen bonds. Intra-molecular hydrogen bonding involving the amino group and ester carbonyl helps to lock the syn conformation of the ester with respect to the amino group. In the crystal, N-H?O hydrogen bonding involving the amino group and the furan and ester carbonyl O atoms self-assembles the mol-ecules into a two-dimensional hydrogen-bonded network parallel to (010) that displays inter-digital packing sustained by alk-yl-alkyl inter-actions.

| S-EPMC3790396 | biostudies-literature

1-{3-(4-Methyl-phen-yl)-5-[5-(2-nitro-phen-yl)furan-2-yl]-4,5-di-hydro-1H-pyrazol-1-yl}ethanone.

Project description:In the title compound, C22H19N3O4, the dihedral angle between the furan and pyrazole rings is 82.73?(19)° while the dihedral angles between the furan and pyrazole rings and their attached benzene rings are 31.93?(18) and 1.88?(18)°, respectively. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R 2 (2)(16) loops. In addition, weak C-H?? and aromatic ?-? stacking [minimum centroid-centroid distance = 3.5374?(17)?Å] inter-actions are observed.

| S-EPMC3790397 | biostudies-literature

Crystal structures, Hirshfeld atom refinements and Hirshfeld surface analyses of tris-(4,5-di-hydro-furan-2-yl)methyl-silane and tris-(4,5-di-hydro-furan-2-yl)phenyl-silane.

Project description:The title compounds, C13H18O3Si (1) and C18H20O3Si (2), represent functional-izable di-hydro-furan-ylsilanes, which permit substitution by a variety of nucleophiles. The crystal structures of 1 and 2 display weak inter-molecular C-H⋯O hydrogen-bonding inter-actions (qu-anti-fied by Hirshfeld surface analysis), leading to a two-dimensional supra-molecular network for 1 and a one-dimensional supra-molecular network for 2. The crystal structures of 1 and 2 were refined both on the basis of the independent atom model (IAM) and the Hirshfeld atom refinement (HAR) approach, and the results are comparatively discussed.

| S-EPMC7472748 | biostudies-literature

Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol.

Project description:In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].

| S-EPMC4719928 | biostudies-literature

2-(3,4-Di-meth-oxy-phen-yl)-4-(thio-phen-2-yl)-2,3-di-hydro-1,5-benzo-thia-zepine.

Project description:In the title compound, C21H19NO2S2, the seven-membered thia-zepine ring adopts a slightly distorted twist boat conformation. The dihedral angle between the benzene rings is 67.4 (2)°. The mean plane of the thio-phene ring is twisted by 59.3 (2) and 87.7 (2)° from the mean planes of the benezene rings. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(20) loops.

| S-EPMC3998289 | biostudies-literature

[2-Benzyl-3-(naphthalen-1-yl)-2,3-di-hydro-1,2-oxazole-4,5-di-yl]bis-(phenyl-methanone).

Project description:In the title compound, C34H25NO3, the five-membered heterocyclic ring adopts an envelope conformation with the N atom as the flap. The plane through the four basal atoms of this ring makes dihedral angles of 69.78 (13), 53.15 (12) and 86.42 (13)°, respectively, with the benzene rings of the benzyl group and the two phenyl-methanone groups at the 4 and 5 positions, and of 78.60 (11)° with the naphthalenyl system. In the crystal, the mol-ecules are linked through C-H⋯O and C-H⋯π contacts into layers parallel to (101).

| S-EPMC3998464 | 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