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Crystal structure of 4α-hy-droxy-5α,8β(H)-eudesm-7(11)-en-8,12-olide monohydrate.

ABSTRACT: The title compound, C15H22O3·H2O, is a natural producr isolated from Chloranthus japonicus, which is a eudesmane sesquiterpenoid. The two trans-fused six-membered rings have chair confomations. In the crystal, O-H⋯O hydrogen bonds link the components into corrugated layers parallel to the bc plane. There are C-H⋯O inter-actions present within and between the layers.

SUBMITTER: Lu QQ

PROVIDER: S-EPMC4518932 | biostudies-literature |

REPOSITORIES: biostudies-literature

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6β,8β-Dihy-droxy-eremophil-7(11)-en-8α,12-olide.

Project description:The title compound, C(15)H(22)O(4), an eremophilane sesquiternoid, was isolated from the roots of Ligularia virgaurea. Both six-membered rings (A and B) adopt chair conformations and the five-membered ring is almost planar (r.m.s. deviation = 0.016 Å). The two methyl and two hy-droxy groups adopt a syn conformation and the A/B ring junction is cis-fused. An intra-molecular O-H⋯O hydrogen bond generates an S(6) ring. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into [100] chains.

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6?-Hy-droxy-eremophil-7(11)-en-8?,12-olide.

Project description:The title eremophilenolide, C(15)H(22)O(3), is a natural compound isolated from Senecio laetus Edgew. The two cis-fused six-membered rings have chair confomations and the five-membered ring has a planar envelope conformation [maximum deviation = 0.010?(1)?Å]. The ?-hy-droxy group participates in inter-molecular O-H?O hydrogen bonding, forming mol-ecular chains along the a axis.

| S-EPMC3120521 | biostudies-literature

3?-Acet-oxy-8?,10?-dihy-droxy-6?-meth-oxy-eremophil-7(11)-en-8,12-olide.

Project description:The title compound, C(18)H(26)O(7), is an eremophilenolide which has been isolated from the plant Ligularia duciformis for the first time. The present study confirms the atomic connectivity assigned on the basis of (1)H and (13)C NMR spectroscopy. The mol-ecule contains three fused rings, two six-membered rings in chair confomations and a five-membered ring in a flattened envelope conformation. Two hy-droxy groups are involved in formation of intra- and inter-molecular O-H?O hydrogen bonds. The latter ones link mol-ecules into chains propagating in [010].

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5?-Hy-droxy-eudesm-4(15),11(13)-dien-8?,12-olide.

Project description:The title compound, C(15)H(20)O(3), a sesquiterpene lactone, was isolated from the aerial parts of Carpesium minus Hemsl. (Compositae). The mol-ecule is composed of three rings, with the two cyclo-hexane rings in chair conformations and the cyclo-pentane ring adopting a twist conformation. The A/B ring junction is trans-fused. The absolute configuration shown has been arbitrarily assigned. In the crystal, mol-ecules are linked into [100] chains by O-H?O hydrogen bonds.

| S-EPMC3344144 | biostudies-literature

3β,6α-Diacet-oxy-5,9α-dihy-droxy-5α-cholest-7-en-11-one.

Project description:The title compound, C31H48O7, a polyoxygenated steroid, was obtained by chemical oxidation of 7-de-hydro-cholesteryl acetate. The mol-ecular geometry features trans A/B and C/D junctions at the steroid core with the acetyl groups in the equatorial position and a fully extended conformation for the alkyl side chain. A chair conformation is observed for rings A and C while ring B adopts a half-chair conformation. The five-membered ring D has an envelope conformation, with the C atom bearing the methyl group at the flap. The terminal isopropyl group and one acetyl group are disordered over two sets of sites with 0.774 (8):0.226 (8) and 0.843 (7):0.157 (7) ratios, respectively. An intra-molecular S(6) O-H⋯O hydrogen-bonding motif involving a hy-droxy donor and acceptor is observed. In the crystal, chains of mol-ecules running along the b axis are formed via O-H⋯O hydrogen bonds between hy-droxy donors and carbonyl acceptors of the ordered acetyl group, giving rise to a C(14) motif. The chains are wrapped around the 21 screw axes.

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Propargylaminyl 3α-hy-droxy-11-oxo-18β-olean-12-en-29-oate.

Project description:The title compound, C(33)H(49)NO(3), is the propargyl-amide of 18β-glycyrrhetinic acid, a penta-cyclic triterpenoid of inter-est as a therapeutic agent. The five six-membered rings of the glycyrrhetinic acid moiety show normal geometries, with four rings in chair conformations and the unsaturated ring C in a half-chair conformation. In the crystal, the terminal N-propargylcarboxamide group has remarkable structural effects on weak hydrogen-bond-like inter-actions. Particularly noteworthy are an inter-molecular O-H⋯π inter-action accepted side-on by the terminal alkyne group [O⋯C = 3.097 (2) and 3.356 (2) Å] and a short inter-molecular C-H⋯O inter-action [C⋯O = 3.115 (2) Å] donated by the alkyne C-H group. An N-H⋯O [N⋯O = 3.251 (2) Å] and a C(alkyl)-H⋯O [C⋯O = 3.254 (2) Å] interaction complement the crystal structure.

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3β,6β-Diacet-oxy-5,9α-dihy-droxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate.

Project description:The title compound, C31H48O7·0.04CH3COOH, is a polyoxy-genated steroid obtained by selective chemical oxidation of 7-de-hydro-cholesteryl acetate. The asymmetric unit comprises three mol-ecules of the steroid (Z' = 3) and a mol-ecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent mol-ecules do not reveal significant differences. In one mol-ecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three mol-ecules reveal different hydrogen-bonding patterns. Each of them is involved in an intra-molecular S(6) hydrogen-bonding motif, involving hy-droxy groups as donor and acceptor. In the crystal, two independent mol-ecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R 2 (2)(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent mol-ecules.

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3-Hy-droxy-4-(3-hy-droxy-phen-yl)-2-quinolone monohydrate.

Project description:In the title compound, also known as viridicatol monohydrate, C(15)H(11)NO(3)·H(2)O, the dihedral angle between the benzene ring and quinoline ring system is 64.76?(5)°. An intra-molecular O-H?O hydrogen bond occurs. The crystal structure is stabilized by classical inter-molecular N-H?O and O-H?O hydrogen bonds and weak ?-? inter-actions with a centroid-centroid distance of 3.8158?(10)?Å.

| S-EPMC3213626 | biostudies-literature

N,N'-(2-Hy-droxy-propane-1,3-di-yl)bis-(2-hy-droxy-benzamide) monohydrate.

Project description:In the title hydrate, C17H18N2O5·H2O, the complete organic mol-ecule is generated by a crystallographic mirror plane with one C and one O atom lying on the mirror plane. The O atom of the water mol-ecule has m site symmetry. Two symmetry-related intra-molecular O-H?O hydrogen bonds complete S(6) rings in the organic mol-ecule. In the crystal, the components are linked into (010) sheets by O-H?O and N-H?O hydrogen bonds.

| S-EPMC3790446 | biostudies-literature

Crystal structure of (E)-4-hy-droxy-N'-(3-hy-droxy-benzyl-idene)benzohydrazide monohydrate.

Project description:In the title benzohydrazide hydrate, C14H12N2O3·H2O, the dihedral angle between the aromatic rings is 58.11 (6)° and the C=O and N-H groups adopt an anti orientation. The main twist in the mol-ecule occurs about the C(=O)-Car (ar = aromatic) bond, with an N-C(=O)-Car-Car torsion angle of -43.5 (2)°. In the crystal, the components are linked by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. These inter-actions generate [10-1] chains, with adjacent organic mol-ecules linked by inversion symmetry generating either pairs of N-H⋯O links [R 2 (2)(16) loops] or pairs of O-H⋯O links [R 2 (2)(20) loops]. Pairs of water mol-ecules are located in the R 2 (2)(20) loops and form their own O-H⋯O and O-H⋯N hydrogen bonds to adjacent organic mol-ecules in the chain. Finally, an inter-chain O-H⋯O hydrogen-bond link from the 4-hy-droxy group generates (010) sheets.

| S-EPMC4186143 | biostudies-literature

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