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5-Benzyl-7-methyl-hexa-hydro-3a,7-methano-1H-furo[3,4-c]azocine-3,10(4H)-dione.

ABSTRACT: The title compound, C(18)H(21)NO(3), was obtained via a double Mannich condensation reaction of 6-methyl-tetra-hydro-isobenzofuran-1,7(3H,7aH)-dione with formaldehyde and benzyl-amine. The mol-ecule contains three fused rings of which the cyclo-hexa-none and piperidine rings adopt chair conformations and the furan-one ring assumes an envelope conformation. An inter-molecular C-H⋯π inter-action is present in the crystal structure.

SUBMITTER: Yang ZK

PROVIDER: S-EPMC3051963 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 4,5,6,7,8,8-hexa-chloro-2-(3,4-di-meth-oxy-pheneth-yl)-3a,4,7,7a-tetra-hydro-1<i>H</i>-4,7-methano-iso-indole-1,3(2<i>H</i>)-dione [+solvent].

Project description:In the title compound, C19H15Cl6NO4 [+solvent], the six-membered ring of the norbornene moiety adopts a boat conformation and the two five-membered rings have envelope conformations. The pyrrolidine ring makes a dihedral angle of 14.83 (12)° with the 3,4-di-meth-oxy-phenyl ring, which are attached to each other by an extended N-CH2-CH2-Car bridge. In the crystal, the structure features C-H⋯O inter-molecular hydrogen bonds, an offset π-π inter-action [inter-centroid distance = 3.564 (1) Å] and a C-Cl⋯π inter-action. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] of PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.

| S-EPMC6505607 | biostudies-literature

Crystal structure of 15-(naphthalen-1-yl)-7,7a,8,9,10,11-hexa-hydro-6a,12a-(methano-epoxy-methano)-indolizino[2,3-c]quinoline-6,13(5H)-dione.

Project description:In the title compound, C27H24N2O3, the dihedral angle between the mean planes of the di-hydro-furan and 3,4-di-hydro-quinoline ring systems is 70.65 (9)°. The di-hydro-furan ring adopts an envelope conformation with the C atom adjacent to the methyl-ene C atom of the pyrrolidine ring as the flap. The five-membered pyrrolidine ring adopts a twist conformation on the N-C(tetra-substituted) bond. In the crystal, mol-ecules are linked via pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked via pairs of C-H⋯O hydrogen bonds, forming ribbons enclosing R 2 (2)(12) ring motifs lying in a plane parallel to (01-1).

| S-EPMC4350735 | biostudies-literature

Crystal structure of 10-benzyl-9-(3,4-di-meth-oxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,6,7,9,10-hexa-hydro-acridine-1,8(2H,5H)-dione.

Project description:In the acridinedione moiety of the title compound, C32H37NO4, the central di-hydro-pyridine ring adopts a flattened-boat conformation, with the N atom and the methine C atom displaced from the mean plane of the other four atoms by 0.0513 (14) and 0.1828 (18) Å, respectively. The two cyclo-hexenone rings adopt envelope conformations, with the tetra-subsituted C atoms as the flap atoms. The 3,4-di-meth-oxy--benzene and benzyl rings are almost normal to the di-hydro-pyridine mean plane, with dihedral angles of 89.47 (9) and 82.90 (11)°, respectively. In the crystal, mol-ecules are linked via a pair of C-H⋯O hydrogen bonds, forming inversion dimers, which are, in turn, linked by C-H⋯O hydrogen bonds, forming slabs lying parallel to (001).

| S-EPMC4555413 | biostudies-literature

1-Benzyl-6-phenyl-imino-5-(pyrrol-2-yl-idene)hexa-hydro-pyrimidine-2,4-dione.

Project description:In the title compound, C(21)H(20)N(4)O(2), a potential anti-human immunodeficiency virus type 1 (HIV-1) non-nucleoside reverse transcriptase inhibitor, the pyrrolidine ring adopts an envelope conformation, while the hydrogenated pyrimidine ring adopts a weakly expressed twist conformation. The mol-ecules are connected into infinite chains via N-H⋯O hydrogen bonds.

| S-EPMC2960353 | biostudies-literature

1-Benzyl-3-(2-furylmeth-yl)-1,2,3,4,5,6-hexa-hydro-spiro-[benzo[h]quinazoline-5,1'-cyclo-hexa-ne]-2,4-dione.

Project description:The title compound, C(29)H(28)N(2)O(3), displays anti-depressant and anti-cancer activities. The furan ring is disordered over two orientations [site occupancies 0.690 (12)/0.310 (12)] related by a rotation of 180°. The ring conformations are chair for the cyclo-hexane ring, boat for the cyclo-hexa-diene ring and twist for the pyrimidine ring. The crystal packing is determined solely by van der Waals inter-actions.

| S-EPMC2961069 | biostudies-literature

3-Benzyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa-hydro-1H-pyrrolo[3,4-b]quinoline.

Project description:In the title compound, C(31)H(30)N(2)O(2)S, the pyrrolidine ring adopts a twist conformation while the tetra-hydro-pyridine ring is in a half-chair conformation. The two rings are trans-fused. The pyridine-bound phenyl ring forms dihedral angles of 17.7?(1) and 48.1?(1)°, respectively, with the tosyl and benzyl phenyl rings. The mol-ecular structure is stabilized by an N-H?? inter-action involving the benzyl phenyl ring. In the crystal structure, mol-ecules translated by one unit along the a axis are linked into chains by C-H?? inter-actions involving the benzene ring of the tosyl group.

| S-EPMC2971326 | biostudies-literature

(8aRS)-8,8a-Dihydro-furo[3,2-f]indolizine-6,9(4H,7H)-dione.

Project description:The title compound, C(10)H(9)NO(3), is a chiral mol-ecule with one stereogenic carbon atom, but which crystallizes as a racemate in the centrosymmetric space group P2(1)/n. The central six-membered ring of the indolizine moiety adopts a definite envelope conformation, while the conformation of the oxopyrrolidine ring is close to that of a flat-envelope with a maximum deviation of 0.352?(1)?Å for the flap atom.

| S-EPMC3213484 | biostudies-literature

5,7,9,10-Tetra-hydro-5β,10β-methano-3aα,8aα-methyl-propenocyclo-octa-[1,2-c:5,6-c']dipyrazole-3,8(2H,4H)-dione monohydrate.

Project description:The racemic title compound, C(15)H(16)N(4)O(2)·H(2)O, crystallizes as a hydrogen-bonded layer structure incorporating the solvent water mol-ecules. Within the layers, there are three distinct hydrogen-bonding motifs which can be classified as R(2) (2)(8), R(4) (2)(8) and R(4) (4)(12).

| S-EPMC2961591 | biostudies-literature

Methyl 2-(2,2-dimethyl-3a,6a-di-hydro-furo[3,2-d][1,3]dioxol-5-yl)-4-oxo-4H-chromene-3-carboxyl-ate.

Project description:In the title mol-ecule, C18H16O7, the dioxolane ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The furan ring is almost coplanar with the pyran ring, with a dihedral angle of 1.04 (10)° between the planes, and it makes a dihedral angle of 67.97 (11)° with the mean plane of the dioxolane ring. The latter makes a dihedral angle of 67.15 (10)° with the pyran ring. The O atom attached to the pyran ring deviates by -0.009 (1) Å. The crystal packing features C-H⋯O hydrogen bonds, forming a three-dimensional structure. The meth-oxy-carbonyl atoms are disordered over two positions, with a refined occupancy ratio of 0.508 (18):0.492 (18).

| S-EPMC3793797 | biostudies-literature

Allyl 2-(2,2-dimethyl-3a,6a-di-hydro-furo[3,2-d][1,3]dioxol-5-yl)-4-oxo-4H-chromene-3-carboxyl-ate.

Project description:In the title compound, C20H18O7, the dioxolane ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap, and its mean plane makes a dihedral angle of 73.25 (2)° with the pyran ring mean plane. The furan ring makes dihedral angles of 67.43 (12) and 6.20 (11)° with the mean plane of the dioxolane and pyran rings, respectively. The O atom attached to the pyran ring deviates by 0.0219 (2) Å from its mean plane. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming chains along [010] and enclosing R 2 (2)(9) loops. They stack along the a axis with π-π inter-actions involving the 4H-chromene units [centroid-centroid distances of 3.6389 (13) and 3.6555 (13) Å]. The terminal CH2=CH- atoms of the allyl acetate group are disordered over two sets of sites with a refined occupancy ratio of 0.717 (6):0.283 (6).

| S-EPMC3793755 | biostudies-literature

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