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

ABSTRACT: 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).

PROVIDER: S-EPMC3588544 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

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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.

1000-01-01 | S-EPMC3379514 | BioStudies

4-(4-Methoxy-phen-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydrochromene-2,5-dione.

Project description:The title compound, C(18)H(20)O(4), was synthesized by the reaction of 4-methoxy-benzaldehyde, 2,2-dimethyl-1,3-dioxane-4,6-dione and 5,5-dimethyl-cyclo-hexane-1,3-dione with triethyl-benzyl-ammonium chloride in water as a green solvent. In the mol-ecule of the title compound, the six-membered pyran-one ring of the hexa-hydro-coumarin system has a screw-boat conformation while that of the dimethyl-cyclo-hexenone system has a distorted envelope conformation. The CMe(2) portion of this ring is disordered over two positions with refined occupancies of 0.721?(7) and 0.279?(7).

1000-01-01 | S-EPMC2972097 | BioStudies

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).

2012-01-01 | S-EPMC3415029 | BioStudies

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.

2012-01-01 | S-EPMC3414183 | BioStudies

4-(4-Bromo-phen-yl)-2-methyl-amino-3-nitro-5,6,7,8-tetra-hydro-4H-chromen-5-one.

Project description:In the title compound, C16H15BrN2O4, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the disordered methyl-ene C atom as the flap. The pyran ring is almost orthogonal to the chloro-phenyl ring, making a dihedral angle of 87.11?(12)°. The amine-group N atom deviates significantly from the pyran ring [0.238?(3)?Å]. The mol-ecular structure is stabilized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, which generate C(8) chains running parallel to the b axis. The chains are linked by C-H?? inter-actions. The methyl-ene-group C atom of the chromene system that is disordered, along with its attached H atoms and the H atoms on the two adjacent C atoms, has an occupancy ratio of 0.791?(7):0.209?(7).

| S-EPMC3685080 | BioStudies

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.

1000-01-01 | S-EPMC3344539 | BioStudies

4-(4-Chloro-phen-yl)-3-cyano-7-(4-meth-oxy-phen-yl)-5-oxo-5,6,7,8-tetra-hydro-4H-chromen-2-aminium methano-late.

Project description:In the cation of the title organic ion pair compound, C(23)H(20)ClN(2)O(3) (+)·CH(3)O(-), the cyclo-hexyl ring shows a half-boat conformation and the dihedral angles between two benzene rings and the pyran ring are 83.14?(7) and 73.18?(9)°. In the crystal, centrosymmetrically related cations are linked into a dimer by pairs of N-H?N hydrogen bonds, generating an R(2) (2)(12) ring motif. The anion inter-acts with the dimer through an N-H?O hydrogen bond. ?-? inter-actions between pyran rings of adjacent dimers, with a centroid-centroid distance of 3.861?(2)?Å, are also observed.

1000-01-01 | S-EPMC3297885 | BioStudies

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.

1000-01-01 | S-EPMC3297884 | BioStudies

Crystal structure of 4-(6-bromo-4-oxo-4H-chromen-3-yl)-2-methyl-amino-3-nitro-pyrano[3,2-c]chromen-5(4H)-one chloro-form monosolvate.

Project description:In the title compound, C22H13BrN2O7·CHCl3, the pyran ring adopts a shallow sofa conformation with the C atom bearing the bromo-chromene system as the flap [deviation = 0.291?(3)?Å]. The dihedral angle between the pyran fused-ring system (all atoms; r.m.s. deviation = 0.032?Å) and the bromo-chromene ring system (r.m.s. deviation = 0.027?Å) is 87.56?(9)°. An intra-molecular N-H?O hydrogen bond closes an S(6) ring. The Cl atoms of the solvent mol-ecule are disordered over two sets of sites in a 0.515?(6):0.485?(6) ratio. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(12) loops. The packing also features C-H?O and very weak ?-? [centroid-centroid separation = 3.960?(2)?Å] inter-actions, which link the dimers into a three-dimensional network.

1000-01-01 | S-EPMC4555410 | BioStudies

Crystal structure of 4-(4-meth-oxy-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one.

Project description:In the title compound, C19H22N2O5, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The pyran ring has a flat-boat conformation. The meth-oxy-phenyl ring is orthogonal to the mean plane of the chromene moiety, with a dihedral angle of 89.97?(8)°. The amine N atom deviates from the chromene mean plane by 0.1897?(16)?Å. The methyl-amine and the nitro group are involved in an intra-molecular N-H?O hydrogen bond which generates an S(6) ring motif. They are slightly twisted out of the plane of the chromene moiety with torsion angles of C-N-C-O(pyran) = 2.2?(3)° and O(nitro)-N-C-C = -5.6?(2)°. In the crystal, there are only C-H?? inter-actions present, forming inversion-related dimers.

1000-01-01 | S-EPMC4186140 | BioStudies

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