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Ethyl 6-amino-5-cyano-4-isopropyl-2-methyl-4H-pyran-3-carboxyl-ate.

ABSTRACT: In the title compound, C(13)H(18)N(2)O(3), the two H atoms of the NH(2) group are engaged in hydrogen bonding with the N atom of the cyano group and with one O atom of the ethoxy-carbonyl group, building a chain parallel to the [100] direction. The N-H⋯N hydrogen bonds assemble the mol-ecules around inversion centres, forming dimers with an R(2) (2)(12) graph-set motif.

SUBMITTER: Messaad M

PROVIDER: S-EPMC2967956 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 6-amino-5-cyano-2,4-bis-(4-methyl-phen-yl)-4H-pyran-3-carboxyl-ate.

Project description:In the title compound, C(23)H(22)N(2)O(3), the pyran ring adopts a twisted boat conformation. The tolyl rings and carboxyl-ate group are attached to the pyran ring with torsion angles of -77.1 (2), 59.5 (3) and 17.8 (3)°, respectively. The ethyl group is disordered over two orientations with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, mol-ecules are linked by N-H⋯N and N-H⋯O hydrogen bonds, generating a chain running the a axis. Weak C-H⋯O, C-H⋯N and C-H⋯π inter-actions are also observed.

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Ethyl 6-amino-5-cyano-2-methyl-4-propyl-4H-pyran-3-carboxyl-ate.

Project description:The pyran ring of the title compound, C(13)H(18)N(2)O(3), is almost planar (r.m.s. deviation = 0.059?Å). The crystal packing is stabilized by N-H?O and N-H?N hydrogen bonds.

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Ethyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro-[indoline-3,4'-pyran]-3'-carboxyl-ate.

Project description:In the title compound, C(17)H(15)N(3)O(4), the atoms of the spiro pyran ring are nearly planar with a maximum deviation of 0.0188 (14) Å. The benzene and pyrrole rings make a dihedral angle of 5.71 (6)°. The indole system and the pyran ring are oriented at a dihedral angle of 82.94 (3)°. The crystal structure is stabilized by inter-molecular classical and non-classical N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds.

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Methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro-[indoline-3,4'-pyran]-3'-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(16)H(13)N(3)O(4), the atoms of the spiro pyran ring are nearly planar with a maximum deviation of 0.095?(2)?Å. The indole and pyran rings are oriented at a dihedral angle of 87.3?(9)°. In the crystal, mol-ecules are linked by inter-molecular N-H?N and N-H?O hydrogen bonds.

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Crystal structure of isobutyl 4-(2-chloro-phen-yl)-5-cyano-6-{(E)-[(di-methyl-amino)-methyl-idene]amino}-2-methyl-4H-pyran-3-carboxyl-ate.

Project description:In the title compound, C21H24ClN3O3, the dihedral angle between the pyran ring (r.m.s. deviation = 0.037?Å) and the chloro-benzene ring is 88.56?(14)°. In the crystal, the mol-ecules are linked by C-H?O inter-actions, generating C(7) (001) chains.

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Ethyl 2-amino-4-phenyl-4H-1-benzo-thieno[3,2-b]pyran-3-carboxyl-ate.

Project description:The title heterocyclic compound, C(20)H(17)NO(3)S, was synthesized by condensation of ethyl cyano-acetate with (Z)-2-benzyl-idenebenzo[b]thio-phen-3(2H)-one in the presence of a basic catalyst in ethanol. The phenyl and ester groups make dihedral angles of 77.67?(6) and 8.52?(6)°, respectively, with the benzothienopyran ring system [maximum r.m.s. deviation = 0.1177?(13)?Å]. In the crystal, centrosymmetric dimers are formed through pairs of N-H?O hydrogen bonds between the amine and ester groups. Inter-molecular C-H?N hydrogen bonds and C-H?? inter-actions involving the thio-phene ring are also observed.

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Ethyl 2-amino-4-(3-nitro-phen-yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl-ate.

Project description:The mol-ecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to eth-oxy-carbonyl and 3-nitro-phenyl groups. The benzothieno-pyran ring system is nearly planar (r.m.s deviation = 0.0392?Å) and forms a dihedral angle of 86.90?(6)° with the aromatic ring of the nitro-benzene group. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds and by ?-? inter-actions between the phenyl ring and the six-membered heterocyle [inter-centroid distance = 3.5819?(8)?Å], forming a three-dimensional network.

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Crystal structure and Hirshfeld surface analysis of ethyl 2'-amino-5-bromo-3'-cyano-6'-methyl-2-oxo-spiro-[indoline-3,4'-pyran]-5'-carboxyl-ate.

Project description:The crystal used for structure determination contained, along with the title compound, C17H14BrN3O4, an admixture [0.0324 (11)] of its 7-bromo isomer. The 2,3-di-hydro-1H-indole ring system is nearly planar, while the conformation of the 4H-pyran ring is close to a flattened boat. The mean planes of these fragments form a dihedral angle of 86.67 (9)°. The carboxyl-ate group lies near the plane of 4H-pyran, its orientation is stabilized by an intra-molecular C-H⋯O contact. In the crystal, the mol-ecules are connected into layers by N-H⋯N and N-H⋯O hydrogen bonds. The most important contributions to the crystal packing are from H⋯H (33.1%), O⋯H/H⋯O (16.3%), N⋯H/H⋯N (12.1%), Br⋯H/H⋯Br (11.5%) and C⋯H/H⋯C (10.6%) inter-actions.

| S-EPMC9443792 | biostudies-literature

Crystal structure of ethyl 2-amino-4-(4-chloro-phen-yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl-ate.

Project description:The title compound, C20H16ClNO3S, is built up from three fused rings, one five- and two six-membered rings, linked to a 3-eth-oxy-carbonyl group and to a 4-chloro-phenyl ring. The hydropyran ring has a flattened envelope conformation, with the C atom substituted by the 4-chloro-phenyl ring as the flap (displaced by 0.077 (2) Å from the plane through the other atoms). The fused three-ring system is quasi-planar (r.m.s. deviation = 0.057 Å), with the largest deviation from the mean plane being 0.106 (1) Å for the C atom substituted by the 4-chloro-phenyl ring. The 4-chloro-phenyl ring is approximately perpendicular to the mean plane of the fused ring system, as indicated by the dihedral angle of 77.32 (6)° between their mean planes. There is an intra-molecular N-H⋯O hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(12) ring motif. There are also short inter-molecular Cl⋯O inter-actions present [3.1226 (12) Å] between neighbouring mol-ecules.

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Ethyl 1-benzyl-5-{[(isopropyl-amino)(3-nitro-phen-oxy)methyl-idene]amino}-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(22)H(24)N(6)O(5), the triazole ring is essentially planar with a maximum deviation of 0.005?(2)?Å and forms dihedral angles of 79.78?(11) and 86.22?(11)° with the phenyl and benzene rings, respectively. In the crystal, mol-ecules are linked by inter-molecular N-H?N, C-H?O and C-H?? inter-actions into a three-dimensional network.

| S-EPMC3011645 | biostudies-literature

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