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11?,17a?-Dihydr-oxy-17a?-methyl-d-homoandrosta-1,4-diene-3,17-dione monohydrate.

ABSTRACT: In the title compound, C(21)H(28)O(4)·H(2)O, the cyclo-hexa-dienone ring is planar (r.m.s. deviation 0.0186?Å), whereas the two cyclo-hexane rings and the cyclo-hexa-none ring adopt chair conformations. The crystal structure is stabilized by O-H?O and C-H?O hydrogen bonds.

PROVIDER: S-EPMC2968801 | BioStudies | 2009-01-01T00:00:00Z

REPOSITORIES: biostudies

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Redetermination of 5?-androstane-3,17-dione.

Project description:The structure of the title compound, C(19)H(28)O(2), has been redermined at 295?(2)?K, with much improved precision. The structure and mol-ecular packing of the title compound was first reported by Coiro et al. [Acta Cryst. (1973). B29, 1404-1409] by means of potential-energy calculations. The cell parameters in this study differ considerably in space group C2. It is a derivative of testosterone and consists of a cyclo-penta-none ring (A) fused to to successive cyclo-hexane (B and C) and cyclo-hexa-none (D) rings. The three cyclo-hexa-none rings are in slightly distorted boat configurations and the cyclo-penta-none ring is a distorted half-chair. The crystal packing is stabilized by weak inter-molecular C-H?O inter-actions involving O atoms from each of the cyclo-hexa-none and cyclo-penta-none rings and H atoms from each of their respective rings.

1000-01-01 | S-EPMC2979654 | BioStudies

Crystal structure of methyl 2-(2H-1,3-benzodioxol-5-yl)-7,9-di-bromo-8-oxo-1-oxa-spiro-[4.5]deca-2,6,9-triene-3-car-boxyl-ate.

Project description:The title compound, C18H12Br2O6, was synthesized from Morita-Baylis-Hillman adducts. It incorporates the bromin-ated spiro-hexa-dienone moiety typically exhibited by compounds of this class that exhibit biological activity. Both the brominated cyclo-hexa-dienone and the central five-membered rings are nearly planar (r.m.s. deviations of 0.044 and 0.016?Å, respectively), being almost perpendicularly oriented [inter-planar angle = 89.47?(5)°]. With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11?(8), -27.20?(11) and -8.40?(12)°, respectively. An intra-molecular C-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked by non-classical C-H?O and C-H?Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.

1000-01-01 | S-EPMC4257376 | BioStudies

Crystal structure of an aryl cyclo-hexyl nona-noid, an anti-proliferative mol-ecule isolated from the spice Myristica malabarica.

Project description:The title compound, C21H26O5, an aryl cyclo-hexyl nona-noid {systematic name: 3,5-dihy-droxy-2-[9-(4-hy-droxy-phen-yl)nona-noyl]cyclo-hexa-2,4-dien-1-one}, extracted from the spice plant Myristica malabarica comprises two ring components, a 4-hy-droxy-phenyl moiety and a 3,5-di-hydroxy-cyclo-hexa-2,4-dienone moiety linked by a nona-noyl chain. The mol-ecule has an extended essentially planar conformation stabilized by an intra-molecular hy-droxy O-H?Ocarbon-yl hydrogen bond, giving a dihedral angle between the two ring systems of 6.37?(15)°. The C, O and H atoms associated with one of the hy-droxy groups of the cyclo-hexa-dienone component are disordered over two sets of sites with site occupancies of 0.6972 and 0.3028. In the crystal, hy-droxy O-H?O hydrogen bonds to carbonyl O-atom acceptors form large centrosymmetric R22(36) cyclic dimers, which are further extended into supra-molecular one-dimensional ribbon structures along [1-11].

2016-01-01 | S-EPMC5050765 | BioStudies

3,5a,9-Trimethyl-8-(2-phenylhydrazin-1-ylidene)-4,5,5a,9b-tetrahydro-3aH,8H-naphtho[1,2-b]furan-2(3H)-one.

Project description:The title compound, C(21)H(24)N(2)O(2), is a phenyl hydrazine derivative of the well known anthelminthic agent ?-santonin, which is composed of three fused rings (benzodieneone, cyclo-hexane and ?-lactone). The cyclo-hexa-dienone ring adopts a boat conformation, the cyclo-hexane ring is in a chair conformation and the trans-fused ?-lactone ring adopts a C-envelope conformation. In the crystal, mol-ecules are linked by N-H?O and C-H?O hydrogen bonds, forming chains along the a axis.

1000-01-01 | S-EPMC3393924 | BioStudies

11?,15?-Dihy-droxy-androst-4-ene-3,17-dione.

Project description:The title compound, C(19)H(26)O(4), was biotransformed from androstenedione. In the crystal, inter-molecular O-H?O hydrogen bonds link molecules into a corrugated sheet, which lies parallel to the ab plane. Ring A has a slightly distorted half-chair conformation, rings B and C adopt chair conformations, while the cyclo-pentane ring D adopts a 14?-envelope conformation.

1000-01-01 | S-EPMC3201477 | BioStudies

An ortho-rhom-bic polymorph of N (1),N (4)-diphenyl-3,6-bis-(phenyl-imino)-cyclo-hexa-1,4-diene-1,4-di-amine.

Project description:A new ortho-rhom-bic polymorph of the title compound, C30H24N4, with a density of 1.315 Mg?m(-3), has been obtained. The mol-ecule is centrosymmetric with the centroid of the cyclo-hexa-1,4-diene ring located on an inversion center. The two unique benzene rings are almost perpendicular to each other [dihedral angle = 86.70?(6)°] and are oriented at dihedral angles of 30.79?(5) and 68.07?(5)° with respect to the central cyclo-hexa-diene ring. In the crystal, ?-? stacking is observed between the central cyclo-hexa-1,4-diene-1,4-di-amine unit and a phenyl ring of a neighboring mol-ecule [centroid-centroid distance = 3.7043?(7)?Å]. The crystal structure of the triclinic polymorph [Ohno et al. (2014 ?). Acta Cryst. E70, o303-o304] showed chains running along the b-axis direction through weak C-H?? inter-actions.

1000-01-01 | S-EPMC3998558 | BioStudies

Crystal structure of trans-1,4-bis-[(tri-methyl-sil-yl)-oxy]cyclo-hexa-2,5-diene-1,4-dicarbo-nitrile.

Project description:The asymmetric unit of the title compound, C14H22N2O2Si2, contains one half of the mol-ecule, which is completed by inversion symmetry. The cyclo-hexa-2,5-diene ring is exactly planar and reflects the bond-length distribution of a pair of located double bonds [1.3224?(14)?Å] and two pairs of single bonds [1.5121?(13) and 1.5073?(14)?Å]. The tetra-hedral angle between the sp (3)-C atom and the two neighbouring sp (2)-C atoms in the cyclo-hexa-2,5-diene ring is enlarged by about 3°.

1000-01-01 | S-EPMC4158486 | BioStudies

Triamcinolone acetonide acetate.

Project description:IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 2-(4b-fluoro-5-hy-droxy-4a,6a,8,8-tetra-methyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodeca-hydro-7,9-dioxa-penta-leno[2,1-a]phenanthren-6b-yl)-2-oxoethyl acetate], C(26)H(33)FO(7), the mol-ecules are connected by inter-molecular O-H?O hydrogen bonds into an infinite supra-molecular chain along the b axis. The mol-ecular framework consists of five condensed rings, including three six-membered rings and two five-membered rings. The cyclo-hexa-2,5-dienone ring is nearly planar [maximum deviation = 0.013?(3)?Å], while the cyclo-hexane rings adopt chair conformations. The two five-membered rings, viz. cyclo-pentane and 1,3-dioxolane, display envelope conformations.

1000-01-01 | S-EPMC3051574 | BioStudies

8,8-Dimethyl-8,9-dihydro-7H-chromeno[2,3-b]quinoline-10,12-dione.

Project description:In the title compound, C(18)H(15)NO(3), the fused benzopyran and pyridine rings are essentially coplanar [r.m.s. deviation = 0.0533?Å with a maximum deviation of 0.080?(1)?Å for a benzene C atom]. The cyclo-hexa-none ring adopts an envelope conformation with the dimethyl-substituted C atom 0.660?(2)?Å out of the plane formed by the remaining ring atoms (r.m.s. deviation = 0.0305?Å). The dihedral angle between the mean planes of the pyran and cyclo-hexa-none rings is 12.95?(6)°. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, leading to chains running along [011].

1000-01-01 | S-EPMC3569786 | BioStudies

Crystal structure of 5''-benzyl-idene-1'-methyl-4'-phenyl-tri-spiro-[ace-naphthyl-ene-1,2'-pyrrolidine-3',1''-cyclo-hexane-3'',2'''-[1,3]dioxane]-2,6''-dione.

Project description:In the title compound, C36H31NO4, two spiro links connect the methyl-substituted pyrrolidine ring to the ace-naphthyl-ene and cyclo-hexa-none rings. The cyclo-hexa-none ring is further connected to the dioxalane ring by a third spiro junction. The five-membered ring of the ace-naphthylen-1-one ring system adopts a flattened envelope conformation with the ketonic C atom as flap, whereas the dioxalane and pyrrolidine rings each have a twist conformation. The cyclo-hexa-none ring assumes a boat conformation. Three intra-molecular C-H?O hydrogen bonds involving both ketonic O atoms as acceptors are present. In the crystal, C-H?O hydrogen bonds connect centrosymmetrically related mol-ecule into chains parallel to the b axis, forming rings of R 2 (2)(10)and R 2 (2)(8) graph-set motifs.

1000-01-01 | S-EPMC4778841 | BioStudies

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