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Crystal structure of 3?-acet-oxy-androsta-5,16-dien-17-yl tri-fluoro-methane-sulfon-ate.

ABSTRACT: The title compound, C22H29F3O5S [systematic name: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(tri-fluoro-methylsulfon-yloxy)-2,3,4,7,8,9,10,11,12,13,14,15-dodeca-hydro-1H-cyclo-penta-[a]phenanthren-3-yl acetate], contains a fused four-ring steroidal system. Rings A and C adopt a chair conformation, while rings B and D adopt half-chair and envelope (with the fused CH atom as the flap) conformations, respectively. In the crystal, weak inter-molecular C-H?O inter-actions link the mol-ecules into layers parallel to the ab plane.

SUBMITTER: Zhou S

PROVIDER: S-EPMC4459318 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

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Hydro-nium bis-(tri-fluoro-methane-sulfon-yl)amide-18-crown-6 (1/1).

Project description:The structure of the title compound, H3O+·C2F6NO4S2 -·C12H24O6 or [H3O+·C12H24O6][N(SO2CF3)2 -], which is an ionic liquid with a melting point of 341-343 K, has been determined at 113 K. The asymmetric unit consists of two crystallographically independent 18-crown-6 mol-ecules, two hydro-nium ions and two bis-(tri-fluoro-methane-sulfon-yl)amide anions; each 18-crown-6 mol-ecule complexes with a hydro-nium ion. In one 18-crown-6 mol-ecule, a part of the ring exhibits conformational disorder over two sets of sites with an occupancy ratio of 0.533 (13):0.467 (13). One hydro-nium ion is complexed with the ordered 18-crown-6 mol-ecule via O-H⋯O hydrogen bonds with H2OH⋯OC distances of 1.90 (6)-2.19 (7) Å, and the other hydro-nium ion with the disordered crown mol-ecule with distances of 1.85 (6)-2.36 (6) Å. The hydro-nium ions are also linked to the anions via O-H⋯F hydrogen bonds. The crystal studied was found to be a racemic twin with a component ratio of 0.55 (13):0.45 (13).

| S-EPMC9462190 | biostudies-literature

17-Acet-oxy-mulinic acid.

Project description:THE TITLE COMPOUND, [SYSTEMATIC NAME: 5a-acet-oxy-methyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodeca-hydro-7,10-endo-epidi-oxy-cyclo-hepta-[e]indene-3a-carb-oxy-lic acid], C(22)H(32)O(6) (I), is closely related to methyl 5a-acet-oxy-methyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodeca-hydro-7,10-endo-epidi-oxy-cyclo-hepta-[e]indene-3a-carboxyl-ate, (II) [Brito et al., (2008 ▶). Acta Cryst. E64, o1209]. There are two mol-ecules in the asymmetric unit, which are linked by two strong intra-molecular O-H⋯O hydrogen bonds with graph-set motif R(2) (2)(8). In both (I) and (II), the conformation of the three fused rings are almost identical. The five-membered ring has an envelope conformation, the six-membered ring has a chair conformation and the seven-membered ring has a boat conformation. The most obvious differences between the two compounds is the observed disorder of the acet-oxy-methyl fragments in both mol-ecules of the asymmetric unit of (I). This disorder is not observed in (II). The crystal structure and the molecular conformation is stabilized by intermolecular C-H⋯O hydrogen bonds. The ability to form hydrogen bonds is different in the two compounds. The crystal studied was a non-merohedral twin, the ratio of the twin components being 0.28 (1):0.72 (1).

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3?-Acet-oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri-azole-1-carboxyl-ate.

Project description:The title triterpene, C(35)H(53)N(3)O(4), is a C-28 carbamate derivative of 3?-acet-oxy-betulin prepared in a one-step reaction from the commercially available 1,1'-carbonyl-di(1,2,4-triazole) (CDT), crystallized from acetone/n-hexane. All rings are trans fused. The carbamate and acetate substituents are in axial and equatorial positions, respectively. A quantum chemical ab initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond lengths and valency angles in close agreement with experimental values. The calculation also reproduces the observed mol-ecular conformation, with puckering parameters that agree well with those determined from the crystallographic study.

| S-EPMC3009070 | biostudies-literature

3β-Acet-oxy-12α-chloro-d-friedooleanan-28,14β-olide.

Project description:The title compound, C(32)H(49)ClO(4), was obtained along with nitrile and lactam products in the POCl(3)-catalysed Beckmann rearrangement from 3β-acet-oxy-12-hydroxyiminoolean-28-olic acid methyl ester. The mechanism of the transformation leading to the title compound remains unclear and requires further investigation. Rings A, B and E are in chair conformations, ring C has a twisted-boat conformation, ring D a conformation halfway between boat and twisted-boat and rings D and E are cis-fused. In the crystal, mol-ecules are connected by weak inter-molecular C-H⋯O hydrogen bonds into layers extending parallel to the bc plane.

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(Glycol-κO,O')nitros-yl(η-penta-methyl-cyclo-penta-dien-yl)ruthenium(II) bis-(tri-fluoro-methane-sulfonate).

Project description:The title compound, [Ru(C(10)H(15))(NO)(HOCH(2)CH(2)OH)](CF(3)SO(3))(2), possesses a three-legged piano-stool geometry around the Ru atom, with an average Ru-O distance of 2.120 (6) Å and an Ru-N-O angle of 159.45 (14)°. The ethyl-eneglycol ligand forms a non-planar metallacyclic ring by chelating the Ru atom via the O atoms. The O⋯O distances of 2.554 (2) and 2.568 (2) Å are indicative of hydrogen bonding between coordinated ethyl-eneglycol and outer-sphere trifluoro-methane-sulfonate fragments. The crystal packing is stabilized by ionic forces and several CH(3)⋯·F (2.585 and 2.640 Å) and CH(3)⋯O inter-actions (2.391, 2.678, 2.694 and 2.699 Å) between the penta-methyl-cyclo-penta-dienyl ligand and trifluoro-methane-sulfonate anion. There is noticeable short inter-molecular contact [2.9039 (16) Å], between an O atom of the SO(3) group and a C atom of the penta-methyl-cyclo-penta-dienyl ligand.

| S-EPMC2960154 | biostudies-literature

Ethyl 3-(2-eth-oxy-2-oxoeth-oxy)-6-(tri-fluoro-meth-yl)furo[3,2-c]quinoline-2-carboxyl-ate.

Project description:In the title compound, C19H16F3NO6, a quinoline derivative featuring an annealated furan substituent, the mean planes of the carb-oxy substituents are at an angle of 74.3 (2)°. In the crystal, C-H⋯O contacts result in undulating chains along [110]. C-H⋯F contacts also occur. The shortest centroid-centroid distance between rings is 3.3376 (7) Å, involving two furan rings of neighbouring mol-ecules.

| S-EPMC3588983 | biostudies-literature

3β-Acet-oxy-19-hy-droxy-Δ(5)-pregnen-20-one.

Project description:In the title compound, C(23)H(34)O(4), the C/D and D/E rings are trans fused and the A/B ring possesses an anti fusion. The two cyclo-hexane rings adopt a chair conformation while the cyclo-hexene ring exhibits a half-chair conformation. The cyclo-pentane ring displays an envelope conformation with the C atom bearing the methyl group as the flap. In the crystal, the mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains along the b axis.

| S-EPMC3569832 | biostudies-literature

Crystal structure of di-methyl-formamidium bis-(tri-fluoro-methane-sulfon-yl)amide: an ionic liquid.

Project description:At 100?K, the title mol-ecular salt, C3H8NO+·C2F6NO4S2-, has ortho-rhom-bic (P212121) symmetry; the amino H atom of bis-(tri-fluoro-methane-sulfon-yl)amine (HNTf2) was transferred to the basic O atom of di-methyl-formamide (DMF) when the ionic liquid components were mixed. The structure displays an O-H?N hydrogen bond, which links the cation to the anion, which is reinforced by a non-conventional C-H?O inter-action, generating an R22(7) loop. A further very weak C-H?O inter-action generates an [001] chain.

| S-EPMC5120709 | biostudies-other

N,N'-Bis(3β-acet-oxy-5α-cholest-6-yl-idene)hydrazine.

Project description:The asymmetric unit of the title compound, C(58)H(96)N(2)O(4), contains two crystallographically independent mol-ecules. All cyclohexane rings are in chair conformations, while the furan ring is in an envelope conformation in one mol-ecule and a twist conformation in the other. Two acetaldehyde and one isobutane groups are disordered over two orientations with refined site occupancies of 0.940 (4):0.060 (4) and 0.791 (7):0.209 (7), respectively. In the crystal, mol-ecules are stacked along the a axis through van der Waals inter-actions.

| S-EPMC3051532 | biostudies-literature

Dihalogenated trichodermin (4?-acet-oxy-9,10-dibromo-12,13-epoxy-tri-chothec).

Project description:In the title dihalogenated trichodermin mol-ecule, C(17)H(24)Br(2)O(4) (systematic name: 9,10-dibromo-12,13-epoxy-trichothec-9-en-4?-yl acetate), the five-membered ring displays an envelope conformation, whereas the two six-membered rings show the same conformation, viz. chair. As for the seven-membered ring, the dihedral angle between the mean planes formed by the four C atoms of the envelope unit and the three C and one O atoms of the six-membered chair is 69.08?(4)°; these two mean planes are nearly perpendicular to the ep-oxy ring with angles of 87.53?(4) and 88.67?(4)°, respectively.

| S-EPMC2980171 | biostudies-literature

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