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

ABSTRACT: In the crystal structure of the title compound, C(19)H(20)N(2)O(3)·C(3)H(6)O, mol-ecules are linked into inversion dimers with an R(2) (2)(12) motif by pairs of N-H?N hydrogen bonds. These dimers are further connected into chains running along the a axis by N-H?O hydrogen bonds. C-H?N and C-H?? inter-actions also feature in the packing. The cyclohexene ring adopts nearly an envelope conformation [puckering parameters are Q(T) = 0.456?(2)?Å, ? = 54.6?(3)° and ? = 225.2?(3)°].

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC3394003 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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

Mohamed Shaaban K SK Akkurt Mehmet M Tahir Muhammad N MN Abdelhamid Antar A AA Allahverdiyev M A MA

Acta crystallographica. Section E, Structure reports online 20120627 Pt 7

In the crystal structure of the title compound, C(19)H(20)N(2)O(3)·C(3)H(6)O, mol-ecules are linked into inversion dimers with an R(2) (2)(12) motif by pairs of N-H⋯N hydrogen bonds. These dimers are further connected into chains running along the a axis by N-H⋯O hydrogen bonds. C-H⋯N and C-H⋯π inter-actions also feature in the packing. The cyclohexene ring adopts nearly an envelope conformation [puckering parameters are Q(T) = 0.456 (2) Å, θ = 54.6 (3)° and ϕ = 225.2 (3)°]. ...[more]

PMID: 22798868

Similar Datasets

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

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-(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.

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

Project description:In the title mol-ecule, C19H17F3N2O2, the fused cyclo-hexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008?(2)?Å] form a dihedral angle of 88.13?(9)° with the benzene ring. The F atoms of the trifluoro-methyl group were refined as disordered over three sets of sites in a 0.507?(7):0.330?(7):0.163?(3) ratio. In the crystal, mol-ecules are connected into inversion dimers via pairs of N-H?N hydrogen bonds and these dimers are further linked by N-H?O hydrogen bonds into a two-dimensional network parallel to (100).

| S-EPMC3588544 | biostudies-other

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

Project description:The asymmetric unit of the title compound, C(18)H(17)ClN(2)O(2)·0.5H(2)O, contains two organic mol-ecules and one solvent water mol-ecule. In each organic mol-ecule, the cyclo-hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113?(3)?Å in one mol-ecule and 0.089?(3)?Å in the other mol-ecule] and is approximately perpendicular to the chloro-phenyl ring [dihedral angle = 86.43?(15)° in one mol-ecule and 89.73?(15)° in the other mol-ecule]. Inter-molecular N-H?N, N-H?O, O-H?O and O-H?Cl hydrogen bonding is present in the crystal.

| S-EPMC3297884 | biostudies-other

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

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