Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4R,7S)-2-Amino-4-(3,4-dimeth-oxy-phen-yl)-5-oxo-7-phenyl-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile monohydrate.

ABSTRACT: The title compound, C(24)H(22)N(2)O(4)·H(2)O, was obtained by the reaction of 3,4-dimeth-oxy-benzaldehyde, malononitrile and 5-phenyl-cyclo-hexane-1,3-dione. The cyclo-hexyl and pyran rings show half-boat and V-shaped conformations, respectively. The dihedral angle between the phenyl and benzene ring planes is 30.67?(9)°. The organic mol-ecules are packed in a two-dimensional network parallel to the bc plane stabilized by inter-molecular N-H?N and N-H?O hydrogen bonds.

SUBMITTER: Sun R

PROVIDER: S-EPMC3275081 | biostudies-other | 2012 Feb

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(4R,7S)-2-Amino-4-(3,4-dimeth-oxy-phen-yl)-5-oxo-7-phenyl-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile monohydrate.

Sun Rong R Wu Dong-Dong DD Wang Ke K Huang Wei W Ou Yang-Bing YB

Acta crystallographica. Section E, Structure reports online 20120114 Pt 2

The title compound, C(24)H(22)N(2)O(4)·H(2)O, was obtained by the reaction of 3,4-dimeth-oxy-benzaldehyde, malononitrile and 5-phenyl-cyclo-hexane-1,3-dione. The cyclo-hexyl and pyran rings show half-boat and V-shaped conformations, respectively. The dihedral angle between the phenyl and benzene ring planes is 30.67 (9)°. The organic mol-ecules are packed in a two-dimensional network parallel to the bc plane stabilized by inter-molecular N-H⋯N and N-H⋯O hydrogen bonds. ...[more]

PMID: 22347026

Similar Datasets

2-Amino-4-(4-methyl-phen-yl)-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Project description:The 4H-pyran ring of the title compound, C(17)H(16)N(2)O(2), is nearly planar [maximum deviation = 0.077?(2)?Å] and the cyclo-hexene ring adopts a flattened chair conformation [puckering parameters: Q(T) = 0.435?(2)?Å, ? = 122.0?(3)° and ? = 53.5?(3)°]. The 4H-pyran ring is almost perpendicular to the benzene ring [dihedral angle = 87.23?(8)°] and is almost coplanar with the mean plane of the cyclo-hexene ring [dihedral angle = 8.01?(8)°]. In the crystal, inversion-related mol-ecules are linked by pairs of inter-molecular N-H?N hydrogen bonds, forming inversion dimers with R(2) (2)(12) ring motifs. These dimers are further connected by N-H?O and C-H?N hydrogen bonds, forming a layer structure extending parallel to (0-12). Mol-ecules within the layers inter-act with each other via C-H?? inter-actions.

| S-EPMC3414183 | biostudies-literature

2-Amino-4-(4-chloro-phen-yl)-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Project description:In the title moleclue, C(16)H(13)ClN(2)O(2), the cyclo-hexene ring is in a sofa conformation. The pyran ring is essentialy planar [maximum deviation = 0.038?(2)?Å] and forms a dihedral angle of 89.68?(10)° with the benzene ring. In the crystal, mol-ecules are linked by pairs of N-H?N hydrogen bonds, forming inversion dimers with R(2) (2)(12) ring motifs. These dimers are further linked by N-H?O hydrogen bonds into chains along [110]. Weak C-H?O hydrogen bonds are also present.

| S-EPMC3344539 | biostudies-literature

2-Amino-7,7-dimethyl-5-oxo-4-(p-tol-yl)-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Project description:In the title mol-ecule, C(19)H(20)N(2)O(2), the cyclo-hexene ring adopts a sofa conformation, while the pyran ring adopts a flattened boat conformation. In the crystal, mol-ecules are linked by N-H?N and N-H?O hydrogen bonds, forming a two-dimensional network parallel to (010).

| S-EPMC3415029 | biostudies-literature

2-Amino-4-(4-meth-oxy-phen-yl)-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Project description:The title compound, C(17)H(16)N(2)O(3), crystallizes with two independent mol-ecules in the asymmetric unit. In both mol-ecules, the fused cyclo-hexenone ring adopts a sofa conformation. In the crystal, N-H?N and N-H?O hydrogen bonds link the mol-ecules into corrugated layers parallel to the (101) plane.

| S-EPMC3247486 | biostudies-literature

2-Amino-5-oxo-4-phenyl-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Project description:In the title mol-ecule, C(16)H(14)N(2)O(2), the fused cyclo-hexene and pyran rings adopt an envelope and a flattened boat conformation, respectively. In the crystal, N-H?N and N-H?O hydrogen bonds link the mol-ecules into corrugated sheets parallel to the bc plane.

| S-EPMC3099830 | biostudies-other

2-Amino-4-(2-chloro-phen-yl)-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile ethanol monosolvate.

Project description:In the title compound, C(16)H(13)ClN(2)O(2)·C(2)H(6)O, the fused cyclo-hexene and pyran rings adopt envelope and flattened boat conformations, respectively. In the crystal, N-H?O and O-H?O hydrogen bonds link the chromene and ethanol solvent mol-ecules into infinite chains along the c axis, and N-H?N hydrogen bonds link these chains into a three-dimensional framework. Weak C-H?? inter-actions are also present.

| S-EPMC3247485 | biostudies-literature

2-Amino-4-(4-meth-oxy-phen-yl)-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile 1,4-dioxane hemisolvate.

Project description:In the crystal structure of the title compound, C(17)H(16)N(2)O(3)·0.5C(4)H(8)O(2), pairs of N-H⋯N hydrogen bonds link mol-ecules into dimers with R(2) (2)(12) motifs, which are connected by N-H⋯O hydrogen bonds, forming a supra-molecular array in the ab plane. The 1,4-dioxane ring, which lies about an inversion center, adopts a chair conformation.

| S-EPMC3393982 | biostudies-literature

2-Amino-4-(4-chloro-phen-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile propan-2-one monosolvate.

Project description:In the title compound, C(18)H(17)ClN(2)O(2)·C(3)H(6)O, the 4H-pyran ring is nearly planar [maximum deviation = -0.108?(1)?Å] and the cyclo-hexene ring is puckered [puckering parameters Q(T) = 0.4596?(17)?Å, ? = 55.9?(2)° and ? = 226.5?(3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35?(7)°] and is almost coplanar with the mean plane of the cyclo-hexene ring [dihedral angle = 8.64?(7)°]. In the crystal, inversion-related main mol-ecules are linked into dimers by pairs of N-H?N hydrogen bonds, generating an R(2) (2)(12) graph-set motif. These dimers are further connected by N-H?O and C-H?N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the mol-ecules within the layers inter-act with each other via C-H?? inter-actions.

| S-EPMC3379514 | biostudies-literature

Organocatalyzed synthesis of 2-amino-8-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitriles.

Project description:2-Amino-8-oxo-tetrahydro-4H-chromene-3-carbonitriles were synthesized for the first time from a tandem Michael addition - cyclization reaction between cyclohexane-1,2-dione and benzylidenemalononitriles. An enantioselective synthesis of these compounds was achieved in moderate ee values (up to 63% ee) by using a cinchona alkaloid-derived thiouea catalyst.

| S-EPMC2821098 | biostudies-literature

2-Amino-4-[4-(dimethyl-amino)-phen-yl]-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Project description:In the title mol-ecule, C(18)H(19)N(3)O(2), the fused cyclo-hexenone and pyran rings adopt sofa conformations. Inter-molecular N-H?N and N-H?O hydrogen bonds link mol-ecules into corrugated layers parallel to the bc plane.

| S-EPMC3247458 | biostudies-other

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