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Rac-8a'-Methyl-3',4',8',8a'-tetra-hydro-2'H-spiro-[[1,3]dioxolane-2,1'-naphthalen]-6'(7'H)-one.

ABSTRACT: The title racemic compound, C(13)H(18)O(3), a common precursor in the total synthesis of terpenes, crystallizes with two molecules in the asymmetric unit. The crystal structure is made up of triple chains, formed by weak inter-molecular C-H⋯O contacts, propagating in the a-axis direction.

SUBMITTER: Werner F

PROVIDER: S-EPMC3200915 | biostudies-literature |

REPOSITORIES: biostudies-literature

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7'-Methyl-5'-oxo-2',3'-dihydro-spiro-[1,3-dioxolane-2,1'(5'H)-indolizine]-6'-carbonitrile.

Project description:In the title compound, C(12)H(12)N(2)O(3), the five-membered ring attached to the aromatic ring adopts an envelope conformation with a C atom in the flap position. The spiro-linked five-membered ring adopts a twisted conformation. In the crystal, C-H?O hydrogen bonds link the mol-ecules into C(5) chains propagating in [001].

| S-EPMC3008056 | biostudies-literature

1,2-Di-hydro-spiro-[carbazole-3(4H),2'-[1,3]dioxolane].

Project description:In the title compound, C(14)H(15)NO(2), the hydrogenated six-membered ring of the carbazole unit adopts a half-chair conformation and the dioxolane ring points to one side of the carbazole plane. Neighbouring mol-ecules form edge-to-face inter-actions in which the NH group is directed towards an adjacent carbazole unit, with a shortest H?C contact of 2.72?Å. These inter-actions arrange the mol-ecules into one-dimensional herringbone-type motifs, which pack so that the methyl-ene groups of the dioxolane ring lie over the face of a neighbouring carbazole unit with a shortest H?C contact of 2.85?Å.

| S-EPMC2968561 | biostudies-literature

rac-2-Methyl-3,4,5,6-tetra-hydro-2H-2,6-methano-1,3-benzoxazocin-4-one.

Project description:The title compound, C(12)H(13)NO(2), represents a conformationally restricted 2-pyridone analogue of 1,4-dihydro-pyridine-type calcium antagonists and was selected for a crystal structure determination in order to explore some aspects of drug-receptor inter-action. In the mol-ecule, two stereogenic centres are of opposite chirality, whereas a racemate occurs in the crystal. It was found that the formally aminic N atom of the heterocycle is essentially sp(2)-hybridized with the lone-pair electrons partially delocalized through conjugation with the adjacent carbonyl bond. As a result, the central pyridone ring assumes an unsymmetrical half-chair conformation. The critical 4-phenyl ring is fixed in a pseudo-axial and perpendicular orientation [dihedral angle 85.8?(1)°] with respect to the pyridone ring via an oxygen bridge. In the crystal a pair of centrosymmetric N-H?O hydrogen bonds connect mol-ecules of opposite chirality into a dimer. The dimers are packed by hydrophobic van der Waals inter-actions.

| S-EPMC2979478 | biostudies-literature

5-Methyl-1,2,3,3a-tetra-hydro-benzo[e]pyrrolo-[2,1-b][1,3]oxazepin-10(5H)-one.

Project description:The asymmetric unit of the title compound, C(13)H(15)NO(2), the main product of a photoreaction, contains two crystallographically independent mol-ecules. In both mol-ecules, the conformation of the seven-membered ring is twist sofa and that of the five-membered rings is envelope. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3213428 | biostudies-literature

Spiro-[1,3-dioxolane-2,3'-indolin]-2'-one.

Project description:The title compound, C(10)H(9)NO(3), was synthesized by the condensation reaction of isatin (systematic name 1H-indole-2,3-dione) with glycol in presence of p-toluene-sulfonic acid. The indol-2-one ring system is essentially planar [N-C-C-C torsion angle = 3.1?(2)°], and the 1,3-dioxolane ring is slightly distorted. The crystal structure exhibits inter-molecular N-H?O hydrogen bonds.

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7-Nitro-1,2,3,4-tetra-hydro-naphthalene-1-spiro-2'-(1,3-dithiane).

Project description:In the title compound, C(13)H(15)NO(2)S(2), the nitro group is coplanar with the benzene ring to which it is attached, forming a dihedral angle of 1.07?(14)°. The dithiane ring adopts a chair conformation. In the crystal structure, mol-ecules are linked through C-H?O and C-H?? [C?Cg = 3.7164?(15)?Å] inter-actions. The crystal studied was an inversion twin with an 0.134?(5):0.866?(5) domain ratio.

| S-EPMC2968322 | biostudies-literature

2-Phenyl-5,6,7,8-tetra-hydro-imidazo[2,1-b][1,3]benzo-thia-zole.

Project description:The title compound, C15H14N2S, crystallizes with two independent mol-ecules in the asymmetric unit. The central imidazo[2,1-b][1,3]benzo-thia-zole unit is planar (r.m.s. deviations of 0.010 and 0.008?Å for the two independent mol-ecules). The fused tetra-hydro-hexane ring adopts a half-chair conformation. The phenyl substituent is twisted by 16.96?(13) and 22.89?(12)° relative to the central imidazo[2,1-b][1,3]benzo-thia-zole unit in the two mol-ecules. In the crystal, there are no significant intermolecular interactions present.

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2-Methyl-4-(naphthalen-2-yl)-3a-nitro-3,3a,4,9b-tetra-hydro-2H-spiro-[chromeno[3,4-c]pyrrole-1,3'-indolin]-2'-one.

Project description:In the title compound, C29H23N3O4, the 2-methylpyrrolidine ring adopts a twist conformation on the N-C bond involving the spiro C atom, while the hydropyran ring adopts an envelope conformation with the methine C atom bonded to the O atom as the flap. The mean plane of the indoline-2-one ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 89.73?(8)°. The latter ring makes dihedral angles of 47.80?(8) with the naphthalene ring system and 32.38?(8)° with the hydropyran ring mean plane. There is an intra-molecular C-H?O hydrogen bond involving the indoline-2-one O atom. In the crystal, adjacent mol-ecules are linked via N-H?O hydrogen bonds, forming chains propagating along [100]. The chains are linked via weak C-H?O hydrogen bonds, forming two-dimensional networks, lying parallel to (101), and consolidated by C-H?? inter-actions.

| S-EPMC3772478 | biostudies-other

Methyl 2-(8a-hy-droxy-4a-methyl-8-methyl-enedeca-hydro-naphthalen-2-yl)acrylate.

Project description:The title compound, C(16)H(24)O(3), was synthesized from ilicic acid which was isolated from the aerial part of Inula Viscosa- (L) Aiton [or Dittrichia Viscosa- (L) Greuter]. The mol-ecule contains two fused six-membered rings both in chair conformations. In the crystal, mol-ecules are linked into chains running parallel to the a axis by O-H?O hydrogen bonds.

| S-EPMC3254506 | biostudies-other

rac-7,7',9,9'-Tetra-phenyl-9a,9a'-bi(7,8,9,9a-tetra-hydro-6aH-penta-leno[1,2,3-ij]naphthalen-8-one).

Project description:The racemic title compound, C(54)H(38)O(2), consists of two C-linked penta-leno[1,2,3-ij]naphthalenone moieties, the crowded aryl ring substitution on the cyclo-pentane rings forcing the two segments to assume a conformation which has pseudo-twofold rotational symmetry, with a dihedral angle between the naphthalene substituent groups of 55.30?(8)°. In each segment, the two phenyl rings have different conformational orientations, with inter-ring dihedral angles of 34.7?(2) and 49.63?(16)°. Each cyclo-pentane ring has the same relative configuration in its four chiral centres and together with the fused naphthalene ring assumes an overall chair-like conformation.

| S-EPMC3344468 | biostudies-literature

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