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1-Methyl-3,5-bis-[(E)-(3-methyl-2-thienyl)methyl-ene]piperidin-4-one monohydrate.

ABSTRACT: In the title mol-ecule, C(18)H(19)NOS(2)·H(2)O, the piperidine ring adopts an envelope conformation with the methyl substituent in an equatorial position. Each of the olefinic double bonds has an E configuration. The dihedral angle between the two thio-phene rings is 6.04 (14)°. The water mol-ecule forms two donor inter-actions, one with the carbonyl O atom and the other to the hetero N atom. The centrosymmetric {C(18)H(19)NOS(2)·H(2)O}(2) pairs thus formed are linked into a supra-molecular chain via C-H⋯O(water) contacts.

SUBMITTER: Rajeswari K

PROVIDER: S-EPMC2968964 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1-Benzyl-3,5-bis-[(E)-3-thienyl-methyl-idene]piperidin-4-one.

Project description:In the title mol-ecule, C(22)H(19)NOS(2), the piperidine ring adopts an envelope conformation with the benzyl substituent in an equatorial position. Each of the olefinic double bonds has an E configuration. The dihedral angle between the two thio-phene rings is 1.55 (18)°. The thio-phene rings form angles of 72.21 (14) and 73.43 (14)° with the phenyl ring. Both thio-phene rings are disordered over two orientations [occupancy ratios of 0.799 (1):0.201 (1)] at 180° from one another. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions help to stabilize the packing.

| S-EPMC3052058 | biostudies-literature

1,1'-[(5-Hy-droxy-methyl-1,3-phenyl-ene)bis-(methyl-ene)]dipyridin-4(1H)-one monohydrate.

Project description:The asymmetric unit of the title compound, C(19)H(18)N(2)O(3), comprises a whole organic dipyridinone mol-ecule plus a water mol-ecule of crystallization. The planes of the pyridinone rings are approximately perpendicular with the plane of the central aromatic ring [dihedral angles = 80.68 (8) and 83.65 (8)°]. The C-O bond of the hy-droxy group subtends an angle of 31.71 (10)° with the plane through the central aromatic ring. The crystal packing is mediated by the presence of several O-H⋯O hydrogen-bonding inter-actions and while the water mol-ecules form a C(2) (1)(4) chain parallel to the c axis of the unit cell, the pendant hy-droxy groups are engaged in O-H⋯O=C hydrogen bonds described by a C(1) (1)(12) graph-set motif which runs parallel to the a axis.

| S-EPMC3152136 | biostudies-literature

(3E,5E)-3,5-Bis(4-methyl-benzyl-idene)-1-[3-(piperidin-1-yl)propano-yl]piperidin-4-one.

Project description:In the title compound, C(29)H(34)N(2)O(2), the central piperidine ring adopts a half-chair conformation, whereas the terminal one adopts a chair conformation. The mean plane of the central piperidine ring [maximum deviation = 0.384 (2) Å] makes dihedral angles of 64.82 (13) and 17.55 (13)° with the benzene rings. In the crystal, mol-ecules are linked into a tape along the b axis via C-H⋯O inter-actions, generating R(2) (2)(20) and R(2) (1)(6) graph-set motifs. C-H⋯π inter-actions are observed between the tapes.

| S-EPMC3414948 | biostudies-literature

3,5-Bis(4-chloro-benzyl-idene)-1-methyl-piperidin-4-one.

Project description:In the title mol-ecule, C(20)H(17)Cl(2)NO, the central heterocyclic ring adopts a flattened boat conformation. The dihedral angles between the planar part of this central heterocyclic ring [maximum deviation = 0.004?(1)?Å] and the two almost planar side-chain fragments [maximum deviations = 0.015?(1) and 0.019?(1)?Å], that include the aromatic ring and bridging atoms, are 18.1?(1) and 18.0?(1)°. In the crystal, pairs of weak inter-molecular C-H?O hydrogen bonds link mol-ecules into inversion dimers that form stacks along the a axis. The structure is further stabilized by weak inter-molecular C-H?? inter-actions involving the benzene rings.

| S-EPMC3099892 | biostudies-other

(3E,5E)-3,5-Bis(naphthalen-1-yl-methyl-idene)piperidin-4-one.

Project description:In the title compound, C(27)H(21)NO, the piperidine ring adopts a chair conformation. The mean plane through the piperidine ring makes dihedral angles of 49.27?(5) and 63.07?(5)° with the naphthalene ring systems. In the crystal, mol-ecules are linked into dimers via pairs of inter-molecular C-H?O inter-actions, generating ten-membered R(2) (2)(10) ring motifs. C-H?? inter-actions further stabilize the crystal structure.

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Crystal structures of 3,5-bis-[(E)-3-hy-droxy-benzyl-idene]-1-methyl-piperidin-4-one and 3,5-bis-[(E)-2-chloro-benzyl-idene]-1-methyl-piperidin-4-one.

Project description:The title compounds, C20H19NO3, (1), and C20H17Cl2NO, (2), are the 3-hy-droxy-benzyl-idene and 2-chloro-benzyl-idene derivatives, respectively, of curcumin [systematic name: (1E,6E)-1,7-bis-(4-hy-droxy-3-meth-oxy-phen-yl)-1,6-hepta-diene-3,5-dione]. The dihedral angles between the benzene rings in each compound are 21.07?(6)° for (1) and 13.4?(3)° for (2). In both compounds, the piperidinone rings adopt a sofa confirmation and the methyl group attached to the N atom is in an equatorial position. In the crystal of (1), two pairs of O-H?N and O-H?O hydrogen bonds link the mol-ecules, forming chains along [10-1]. The chains are linked via C-H?O hydrogen bonds, forming undulating sheets parallel to the ac plane. In the crystal of (2), mol-ecules are linked by weak C-H?Cl hydrogen bonds, forming chains along the [204] direction. The chains are linked along the a-axis direction by ?-? inter-actions [inter-centroid distance = 3.779?(4)?Å]. For compound (2), the crystal studied was a non-merohedral twin with the refined ratio of the twin components being 0.116?(6):0.886?(6).

| S-EPMC4719820 | biostudies-other

Crystal structure of 2,6-bis-(2,5-di-meth-oxy-phen-yl)-3,5-di-methyl-piperidin-4-one.

Project description:In the title mol-ecule, C23H29NO5, the central piperidine ring has a chair conformation. The planes of the two benzene rings are inclined each to other at 61.7?(1)°. The crystal packing exhibits no directional inter-actions only van der Waals contacts.

| S-EPMC4257243 | biostudies-literature

1-Benzyl-3,5-bis-(4-chloro-benzyl-idene)piperidin-4-one.

Project description:The title compound, C(26)H(21)Cl(2)NO, crystallizes with two symmetry-independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules, the central heterocyclic ring adopts a sofa conformation. The dihedral angles between the planar part of this central heterocyclic ring [maximum deviations of 0.011?(1) and 0.036?(1)?Å in mol-ecules A and B, respectively] and the two almost planar [maximum deviations of 0.020?(1) and 0.008?(1)?Å in A and 0.007?(1) and 0.011?(1) in B] side-chain fragments that include the aromatic ring and bridging atoms are 20.1?(1) and 31.2?(1)° in mol-ecule A, and 26.4?(1) and 19.6?(1)° in mol-ecule B. The dihedral angles between the planar part of the heterocyclic ring and the benzyl substituent are 79.7?(1) and 53.2?(1)° in mol-ecules A and B, respectively. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the two independent mol-ecules into dimers.

| S-EPMC3120573 | biostudies-literature

catena-Poly[[diiodidocadmium]-?-[4,4'-(2,3,5,6-tetra-methyl-1,4-phenyl-ene)bis-(methyl-ene)]bis-(3,5-dimethyl-1H-pyrazole)-?N:N].

Project description:The heterocylic ligand of the polymeric title compound, [CdI(2)(C(22)H(30)N(4))], links two adjacent CdI(2) units, forming a chain running parallel to [[Formula: see text]01]. The Cd(II) atom is located on a twofold rotation axis and shows a distorted tetra-hedral CdI(2)N(2) coordination. The mid-point of the benzene ring of the ligand lies on a center of inversion. There are no classical hydrogen-bonding inter-actions present.

| S-EPMC3212128 | biostudies-literature

Redetermination of ethyl-ene-diammonium bis-(p-methyl-benzene-sulfonate) monohydrate.

Project description:In the asymmetric unit of the title compound, C(2)H(10)N(2) (2+)·2C(7)H(7)O(3)S(-)·H(2)O, there are two independent 4-methyl-benzene-sulfonate anions, one ethyl-enediammonium cation and a water mol-ecule. The present redetermination was carried out to improve the treatment of disorder, which was not refined in the previous study [Ahn & Kim (1985 ▶). J. Korean Chem. Soc.29, 335-340]. One of the sulfonate groups is disordered over two positions, with site-occupancy factors of 0.588 (14) and 0.412 (14). Inter-molecular N-H⋯O and O-H⋯O hydrogen bonds hold the three components together, affording a layer structure extending parallel to the (001) plane.

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