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13-Benzyl-4,11-dihy-droxy-1,8-diphen-yl-2,9-di-thia-13-aza-dispiro-[4.1.4.3]tetra-decan-6-one.

ABSTRACT: In the title compound, C₃₀H₃₁NO₃S₂, the piperidine ring adopts a distorted chair conformation. The thio-phene rings have twisted conformations about the C-C bonds. The mean plane of the piperidine ring makes a near orthogonal conformation with the toluene ring. Two of the phenyl rings in the structure are positionally disordered over two sets of sites with occupancies of 0.56 (2)/0.44 (2) and 0.672 (16)/0.328 (16). A region of disordered electron density was corrected for using the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] routine in PLATON. The given chemical formula and other crystal data do not take into account the unknown solvent mol-ecule. In the crystal, O-H⋯O hydrogen bonds are observed along with intra-molecular S⋯H, O⋯H, C⋯H and H⋯H contacts.

SUBMITTER: Vinotha G

PROVIDER: S-EPMC9462310 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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13-Benzyl-4,11-dihy-droxy-1,8-diphen-yl-2,9-di-thia-13-aza-dispiro-[4.1.4.3]tetra-decan-6-one.

Vinotha G G Sundar T V TV Sharmila N N

IUCrData 20210226 Pt 2

In the title compound, C30H31NO3S2, the piperidine ring adopts a distorted chair conformation. The thio-phene rings have twisted conformations about the C-C bonds. The mean plane of the piperidine ring makes a near orthogonal conformation with the toluene ring. Two of the phenyl rings in the structure are positionally disordered over two sets of sites with occupancies of 0.56 (2)/0.44 (2) and 0.672 (16)/0.328 (16). A region of disordered electron densi ...[more]

PMID: 36338860

Similar Datasets

Crystal structures of two 2,9-di-thia-13-aza-dispiro-[4.1.4(7).3(5)]tetra-decan-6-ones.

Project description:In the title compounds 4,11-dihy-droxy-13-methyl-1,8-di-p-tolyl-2,9-di-thia-13- aza-dispiro-[4.1.4(7).3(5)]tetra-decan-6-one, C26H31NO3S2, (I), and 13-benzyl-4,11-dihy-droxy-1,8-bis-(4-methyl-phen-yl)-2,9-di-thia-13-aza-dispiro-[4.1.4(7).3(5)]tetradecan-6-one, C32H35NO3S2, (II), the piperidine rings adopt distorted chair conformations. The thio-phene rings in (I) have envelope conformations, with the spiro C atoms as the flaps. In (II), one thio-phene ring (D) has an envelope conformation, with the hy-droxy-substituted C atom as the flap, while the other thio-phene ring (E) has a twisted conformation on the C-C bond involving the spiro C atom and the toluyl-substituted C atom. In (I), the mean plane of the piperidine ring makes dihedral angles of 75.16?(9) and 73.33?(8)° with the mean planes of the thio-phene rings (D and E), respectively. In (II), the corresponding dihedral angles are 70.95?(11) and 77.43?(12)°. In both compounds, there is an intra-molecular O-H?O hydrogen bond forming an S(6) ring motif. In the crystal of (I), mol-ecules are linked via O-H?N and C-H?O hydrogen bonds, forming chains along [010]. There are also ?-? inter-actions present involving inversion-related benzene rings, linking the chains to form slabs parallel to (100). In the crystal of (II), mol-ecules are linked via O-H?O hydrogen bonds, forming inversion dimers with an R 4 (4)(8) ring motif. The dimers are linked by C-H?? inter-actions, forming slabs parallel to (001).

| S-EPMC4719827 | biostudies-other

4-(Pyrimidin-2-yl)-1-thia-4-aza-spiro-[4.5]decan-3-one.

Project description:The title compound, C(12)H(15)N(3)OS, features an envelope conformation for the 1,3-thia-zolidin-4-one ring with the S atom as the flap atom. The pyrimidine ring is almost orthogonal to the 1,3-thia-zolidin-4-one ring as indicated by the N-C-C-N torsion angle of -111.96?(18)°. Supra-molecular dimers are formed in the crystal structure through the agency of C-H?O contacts occurring between centrosymmetrically related mol-ecules. These are linked into supra-molecular tapes along [100] via C-H?S contacts.

| S-EPMC2971766 | biostudies-literature

8-Methyl-4-morpholinoethyl-1-thia-4-aza-spiro-[4.5]decan-3-one.

Project description:In the title compound, C(15)H(26)N(2)O(2)S, the cyclo-hexane and morpholine rings adopt chair conformations, while the thia-zole ring has a twist conformation. An intra-molecular C-H⋯S hydrogen-bond inter-action forms a five-membered ring. The crystal packing involves C-H⋯O=C inter-molecular inter-actions where carbonyl O atoms act as double acceptors to two symmetrically related H atoms.

| S-EPMC2962192 | biostudies-literature

4-Benzyl-8-phenyl-1-thia-4-aza-spiro-[4.5]decan-3-one.

Project description:In the title compound, C(21)H(23)NOS, the thia-zolidine ring adopts a twist conformation about one of its C-S bonds, while the cyclo-hexane ring has a chair conformation. The S and N atoms attached to the spiro C atom are in axial and equatorial orientations, respectively. The thia-zolidine ring forms dihedral angles of 86.24 (14) and 31.82 (15)° with the directly attached and remote terminal benzene rings, respectively. The dihedral angle between the two terminal benzene rings is 86.74 (14)°. In the crystal, the only significant directional inter-action is a weak C-H⋯π bond, which generates [010] chains.

| S-EPMC3344557 | biostudies-literature

rac-2-Hydroxy-2,8-dimethyl-4-morpho-linoethyl-1-thia-4-aza-spiro-[4.5]decan-3-one.

Project description:The title compound, C(16)H(28)N(2)O(3)S, is dimerized by inversion symmetry-related inter-molecular O-H⋯N hydrogen bonding, forming an R(2) (2)(16) motif. The dimers are also linked through inter-molecular C-H⋯O hydrogen bonding. The compound is chiral with a stereogenic centre located in the thia-zole ring, but in the crystal structure it forms a racemate. The thia-zole ring has an envelope conformation, while the cyclo-hexane and morpholine rings adopt chair conformations.

| S-EPMC2962193 | biostudies-literature

5,5,7,12,14,14-Hexamethyl-1,8-diaza-4,11-diazo-niacyclo-tetra-deca-4,11-diene dichloride trihydrate.

Project description:In the title compound, C(16)H(34)N(4) (2+)·2Cl(-)·3H(2)O, the two protonated N atoms in the macrocyclic ring of the dication are located at diagonally opposite positions. There are two intramolecular N-H⋯N hydrogen bonds in the cation. The crystal structure features O-H⋯Cl, O-H⋯O, C-H⋯Cl and N-H⋯Cl hydrogen bonds.

| S-EPMC3344587 | biostudies-literature

8-Ethyl-2-hydr-oxy-2-methyl-4-morpholinoethyl-1-thia-4-aza-spiro-[4.5]decan-3-one.

Project description:Mol-ecules of the title spiro-[4.5]decane derivative, C(17)H(30)N(2)O(3)S, are linked by paired O-H?N hydrogen bonds into centrosymmetric R(2) (2)(16) dimers and these dimers are linked into a three-dimensional framework structure by C-H?O interactions.

| S-EPMC2959234 | biostudies-literature

4,11-Diaza-1,8-diazo-niacyclo-tetra-decane dichloride hemihydrate.

Project description:In the title compound, C(10)H(26)N(4) (2+)·2Cl(-)·0.5H(2)O, the cyclam (1,4,8,11-tetra-azacyclo-tetra-decane) dication adopts an endodentate conformation which my be inflenced by intra-molecular N-H⋯N hydrogen bonding. In the crystal structure, the components are linked by N-H⋯Cl and O-H⋯Cl hydrogen bonds into chains along [100]. The water molecule is disordered over two sites in a 50:50 ratio.

| S-EPMC2970031 | biostudies-literature

Crystal structure of bis-[4'-(1,4,7,10-tetra-oxa-13- aza-cyclo-penta-decan-13-yl)-2,2':6',2''-terpyridine]-cobalt(III) tris-(perchlorate) methanol monosolvate monohydrate.

Project description:In the title compound, [Co(C25H30N4O4)2](ClO4)3·CH3OH·H2O, the metal atom is coordinated by two tridentate crown ether terpyridine ligands, forming a distorted CoN6 octa-hedron. The three pyridine rings in each crown-terpyridine ligand are approximately coplanar [maximum deviations = 0.088 (12) and 0.102 (15) Å] and the mean planes through the three pyridine rings are perpendicular to each other, making a dihedral angle of 89.95 (17)°. An intra-molecular C-H⋯π inter-action is observed between the two terpyridine ligands. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds, a π-π stacking inter-action [centroid-centroid distance = 3.923 (7) Å] and a C-H⋯π inter-action connect the complex cation, the perchlorate anions and the two types of solvent molecules, forming a three-dimensional network.

| S-EPMC4571376 | biostudies-literature

5,7,7,12,14,14-Hexamethyl-4,11-diaza-1,8-diazo-niacyclo-tetra-decane bis-(perchlorate) monohydrate.

Project description:In the title hydrated salt, C(16)H(38)N(4) (2+)·2ClO(4) (-)·H(2)O, the dication is protonated at the diagonally opposite N atoms proximate to the -C(CH(3))(2)- groups. Within the cavity, there are two ammonium-amine N-H?N hydrogen bonds. Supra-molecular layers are formed in the crystal packing whereby the water mol-ecule links two perchlorate anions, and the resultant aggregates are connected to the dications via N-H?O hydrogen bonds. Layers, with an undulating topology, stack along the a axis being connected by C-H?O inter-actions.

| S-EPMC3344117 | biostudies-literature

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