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1'-(1,3-Diphenyl-1H-pyrazol-4-yl)-2',3',5',6',7',7a'-hexa-hydro-1'H-di-spiro-[ace-naphthyl-ene-1,3'-pyrrolizine-2',3''-chromane]-2,4''(1H)-dione.

ABSTRACT: In the title compound, C41H31N3O3, the pyrazole and pyrrolidine rings adopt twisted conformations. The mean plane of the pyrazole ring forms dihedral angles of 9.11?(12) and 39.65?(11)° with the phenyl rings. The O atoms deviate from the mean planes of the chromene and ace-naphthyl-ene ring systems by 0.194?(15) and 0.079?(15)?Å, respectively. In the crystal, molecules are linked via pairs of C-H?O inter-actions,forming inversion dimers with an R 2 (2)(12) ring motif.

SUBMITTER: Jagadeesan G

PROVIDER: S-EPMC3648244 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

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1'-(1,3-Diphenyl-1H-pyrazol-4-yl)-2',3',5',6',7',7a'-hexa-hydro-1'H-di-spiro-[ace-naphthyl-ene-1,3'-pyrrolizine-2',3''-chromane]-2,4''(1H)-dione.

Jagadeesan G G Kathirvelan D D Haribabu J J Reddy B S R BS Sethusankar K K

Acta crystallographica. Section E, Structure reports online 20130413 Pt 5

In the title compound, C41H31N3O3, the pyrazole and pyrrolidine rings adopt twisted conformations. The mean plane of the pyrazole ring forms dihedral angles of 9.11 (12) and 39.65 (11)° with the phenyl rings. The O atoms deviate from the mean planes of the chromene and ace-naphthyl-ene ring systems by 0.194 (15) and 0.079 (15) Å, respectively. In the crystal, molecules are linked via pairs of C-H⋯O inter-actions,forming inversion dimers with an R 2 (2)(12) ring motif. ...[more]

PMID: 23723864

Similar Datasets

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.

| S-EPMC4778841 | biostudies-literature

1'-(1,3-Diphenyl-1H-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexa-hydro-1'H-di-spiro-[1-benzo-pyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate.

Project description:In the central aza-bi-cyclo-octane unit of the title compound, C40H34N4O3·0.75H2O, the peripheral pyrrolidine ring adopts an envelope conformation with the N atom deviating by 0.209 (2) Å, whereas the other pyrrolidine ring adopts a twisted conformation with the bridging N and C atoms deviating by -0.218 (2) and 0.236 (3) Å, respectively, from the rest of the ring. The pyrazole ring forms dihedral angles of 42.36 (7) and 24.07 (8)° with its C- and N-attached phenyl groups, respectively. The solvent water mol-ecule has a partial occupancy of 0.75. In the crystal, the water mol-ecules link the fused-ring mol-ecules into chains along the b axis via O-H⋯N and O-H⋯O hydrogen bonds. The crystal packing is further stabilized by C-H⋯π inter-actions involving a methyl-ene group of the pyran ring and the C-attached benzene ring on the pyrazole ring.

| S-EPMC3793707 | biostudies-literature

1'-(1,3-Diphenyl-1H-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octa-hydro-1'H-dispiro-[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione.

Project description:In the title compound C38H32N4O3, one pyrrolidine ring adopts an envelope conformation with the N atom as the flap while other pyrrolidine ring adopts an twisted conformation. The pyrrolizine ring forms dihedral angles of 79.24?(5) and 77.57?(5)° with the chromene and indole rings, respectively. The carbonyl O atoms deviate from the least-square planes through the chromene and indole rings by 0.0113?(12) and 0.0247?(12)?Å, respectively. In the crystal, non-classical C-H?O inter-actions link the mol-ecules, generating an C(9) chain along the b-axis direction.

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2,2-Dimethyl-5-(2-naphthyl-amino-methyl-ene)-1,3-dioxane-4,6-dione.

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| S-EPMC2970245 | biostudies-literature

2,2-Dimethyl-5-(1-naphthyl-amino-methyl-ene)-1,3-dioxane-4,6-dione.

Project description:The benzyl ring of the title compound, C(17)H(15)NO(4), is twisted away from the plane defined by five atoms of the dioxane ring by 34.83 (4)°. The dioxane ring exhibits a half-boat conformation, with the C atom between the dioxane O atoms 0.571 (8) Å out of the plane through the remainder of the ring. An intra-molecular N-H⋯O hydrogen bond may contribute to the stabilization of the planar conformation of the mol-ecule. In the crystal, inversion dimers linked by pairs of C-H⋯O bonds occur.

| S-EPMC2969915 | biostudies-literature

1''-Allyl-5''-(4-meth-oxy-benzyl-idene)-7'-(4-methoxy-phen-yl)-1',3',5',6',7',7a'-hexa-hydro-dispiro-[ace-naphthyl-ene-1,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',3''-piperidine]-2,4''(1H)-dione.

Project description:In the title compound, C39H36N2O4S, the piperidine ring adopts a twisted half-chair conformation. In the pyrrolo-thia-zole fused-ring system, the pyrrole ring adopts an envelope conformation (with the C atom bound to the thia-zole ring being the flap atom) and the thia-zole ring also exhibits an envelope conformation (with the N atom bound to the pyrrole ring as the flap). The mol-ecular structure features a weak intra-molecular C-H⋯O inter-action. In the crystal, a C-H⋯O inter-action forms a linear chain along the diagonal of the ac plane, generating a C(14) graph-set motif. A weak C-H⋯π inter-action also occurs.

| S-EPMC3793825 | biostudies-literature

5''-(4-Nitro-benzyl-idene)-7'-(4-nitro-phen-yl)-1''-methyl-1',3',5',6',7',7a'-hexa-hydro-dispiro-[ace-naphthyl-ene-1,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',3''-piperidine]-2,4''(1H)-dione including an unknown solvate.

Project description:The title compound, C35H28N4O6S, crystallizes with two mol-ecules in the asymmetric unit. In both mol-ecules, the piperidine ring adopts a shallow-chair conformation, the thia-zole ring adopts a twisted conformation about the Cm-N bond (m = methine) and the pyrrole ring adopts an envelope conformation with the C atom shared with the thia-zole ring as the flap. In the crystal, inversion dimers linked by pairs of C-H⋯O inter-actions generate R 2 (2)(34) loops for one of the asymmetric mol-ecules. Further C-H⋯O links also involving the other mol-ecule lead to a three-dimesional network. The contribution of the highly disordered solvent to the scattering was removed with SQUEEZE option of PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. The solvent contribution is not included in the reported mol-ecular weight and density.

| S-EPMC3793718 | biostudies-literature

1'-Methyl-4'-(1-naphth-yl)-3''-(1-naphthyl-methyl-ene)acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-1''-cyclo-hexane-2,2''-dione.

Project description:In the title compound, C(42)H(33)NO(2), the six-membered cyclo-hexa-none ring adopts a slightly distorted chair conformation and the five-membered pyrrolidine ring is in an envelope conformation. The mol-ecular structure features four intra-molecular C-H?O inter-actions and an intra-molecular C-H?? inter-action. Furthermore, the crystal packing is stabilized by an inter-molecular C-H?O and three inter-molecular C-H?? inter-actions.

| S-EPMC2915050 | biostudies-literature

5''-(2-Fluoro-benzyl-idene)-1'-(2-fluoro-phen-yl)-1''-methyl-1',2',3',5',6',7',8',8a'-octa-hydro-dispiro-[ace-naphthyl-ene-1,3'-indolizine-2',3''-piperidine]-2,4''(1H)-dione.

Project description:In the title compound, C37H32F2N2O2, the central six-membered piperidine ring adopts a twisted half-chair conformation, with the N and methyl-ene C atoms deviating by -0.2875 (16) and 0.4965 (15) Å, respectively, from the mean plane defined by the other four atoms. The piperidine connected to the octa-hydro-indolizine ring is in a half-chair conformation. The five-membered pyrrole ring adopts a slightly twisted envelope conformation with the piperidine C atom as the flap atom. The F and H atoms of both fluoro-benzene rings are disordered, with occupancy factors of 0.941 (3):0.059 (3) and 0.863 (3):0.137 (3). The mol-ecular structure features some intra-molecular C-H⋯O inter-actions. In the crystal, a supra-molecular zigzag chain sustained by C-H⋯F inter-actions parallel to the c axis is formed, generating a C(12) graph-set motif.

| S-EPMC3793784 | biostudies-literature

Crystal structure of 1,2-di-benzoyl-ace-naphthyl-ene.

Project description:The title mol-ecule, C26H16O2, crystallizes as a mol-ecular crystal with no strong inter-molecular inter-actions (the shortest C-H⋯O contact is longer than 3.4 Å). Two flat ace-naphthyl-ene groups of neigboring 1,2-di-benzoyl-ace-naphthyl-ene mol-ecules are related by a crystallographic center of symmetry and are stacked with the distance between their mean planes of 3.37 (1) Å, apparently making an optimal close packing for these bulky aromatic moieties. Both carbonyl groups are oriented towards the same side of the planar ace-naphthyl-ene. The angles between the flat ace-naphthyl-ene group and the benzoyl groups are 62.6 (1) and 57.8 (1)°. Because rotation of the benzoyl groups is sterically hindered, we expect that the mol-ecules will remain locked in this 'pseudo-cis' orientation in solution. As a result, reduction of 1,2-di-benzoyl-ace-naphthyl-ene at low temperature with sodium di-thio-nite yields the cis-isomer of 1,2-dibenzoyl-1,2-di-hydro-ace-naphthyl-ene, which is sterically favorable. This isomer is thermodynamically less favorable than the trans isomer, but it converts to the more stable isomer only on long-term heating (Greenberg & Schenendorf (1980 ▸).

| S-EPMC4518958 | biostudies-literature

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