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Endo-11-(Dibenzyl-amino)-tetra-cyclo-[5.4.0.0.0]undecane-8-one.

ABSTRACT: The structure of the title compound, C(25)H(27)NO, is a mono-ketone penta-cyclo-undecane (PCU) mol-ecule bearing a tertiary amine group. One of the methyl-ene groups in the PCU is disordered over two orientations with site-occupancy factors of 0.621 (7) and 0.379 (7).

SUBMITTER: Karpoormath R

PROVIDER: S-EPMC3051940 | biostudies-literature |

REPOSITORIES: biostudies-literature

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tert-Butyl N-[(11-exo-benzyl-oxy-carbonyl-8-oxopenta-cyclo-[5.4.0.0.0.0]undecane-11-endo-yloxy)carbon-yl-methyl]carbamate.

Project description:The structure of the title compound, C(26)H(29)NO(7), at 173?K has an inter-molecular N-H?O hydrogen bond. This is one of the few examples where a mono-ketone penta-cyclo-undecane (PCU) mol-ecule exibits hydrogen bonding in the solid state. The dihedral angles of the amide and ester groups are normal and unaffected by the cage structure. A longer than normal C-C bond [1.571?(4)?Å] was found within the cage structure.

| S-EPMC2983419 | biostudies-literature

N,N'-[(8-endo,11-endo-Dihy-droxy-penta-cyclo-[5.4.0.0.0.0]undecane-8,11-di-yl)bis-(methyl-enecarbon-yl)]di-l-phenyl-alanine.

Project description:The title compound, C(33)H(36)N(2)O(8), is the first example of a disubstituted peptidic pentacycloundecane (PCU) diol. The structure displays an array of inter- and intra-molecular hydrogen bonding by both amide and alcohol functional groups. This hydrogen-bonding system connects the mol-ecules into a three-dimensional network.

| S-EPMC2983209 | biostudies-literature

endo,endo-Tetra-cyclo-[6.2.1.1(3,6).0(2,7)]dodeca-9-en-anti-11-yl 4-bromo-benzoate.

Project description:The title compound 1-OPBB, C(19)H(19)BrO(2), contains a dechlorinated and hydrogenated isodrin backbone with an anti-4-bromo-benzoate substituent at one of the methano bridges. The dihedral angle between the CO(2) ester plane and the benzene ring plane is 8.5?(2)°. In the crystal, the ester groups stack over benzene rings: the mol-ecules pack as conformational enanti-omers, with nearest parallel benzene ring planes separated by a perpendicular distance of 3.339?(1)?Å. The nearest benzene-ring centroids are 5.266?(1)?Å apart. Possible structural correlation with enhanced solvolytic reactivity is investigated.

| S-EPMC3569263 | biostudies-literature

7,11-Bis(4-methyl-phen-yl)-2,4,8,10-tetra-azaspiro-[5.5]undecane-1,3,5,9-tetra-one.

Project description:In the mol-ecule of the title compound, C(21)H(20)N(4)O(4), the two methyl-phenyl rings are oriented at a dihedral angle of 59.32 (4)°. The other two rings have flattened-boat conformations. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between a methyl-phenyl ring and methyl and methine groups.

| S-EPMC2961972 | biostudies-literature

(1R,3S,8R)-3,7,7,10-Tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodec-9-en-11-one.

Project description:The absolute configuration of the title compound, C16H24O, has been deduced from the chemical pathway. The six-membered ring has a roughly half-chair conformation with the quaternary C atom as the flap. The seven-membered ring displays a chair conformation. In the crystal, there is a weak C-H?O hydrogen bond between the methyl-ene group of the cyclo-propane ring and the carbonyl group of a screw-axis-related mol-ecule, which builds up a zigzag-like chain along the b-axis direction.

| S-EPMC3914107 | biostudies-literature

(1S,2R,3S,6S,7R)-3,7,11,11-Tetra-methyl-6,7-epoxybi-cyclo-[5.4.0]undecane-2-ol.

Project description:The title compound, C15H26O2, was synthesized from β-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzo-cyclo-heptene), which was isolated from the Atlas cedar (cedrus atlantica). The mol-ecule is built up from a seven-membered ring to which a six- and a three-membered ring are fused. The seven- and six-membered rings each have a twist-boat conformation. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into zigzag chains running along the b-axis direction.

| S-EPMC4011231 | biostudies-literature

(1S,3R,8R)-2,2-Di-chloro-3,7,7,10-tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodec-9-en-11-one.

Project description:The title compound, C16H22Cl2O, was synthesized from β-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzo-cyclo-heptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The mol-ecule is built up from fused six- and seven-membered rings and an additional three-membered ring arising from the reaction of himachalene with di-chloro-carbene. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, whereas the seven-membered ring displays a screw-boat conformation; the dihedral angle between the rings (all atoms) is 59.65 (14)°.

| S-EPMC3684918 | biostudies-literature

11-{[2-(3-Fluoro-phen-yl)eth-yl](meth-yl)amino}-penta-cyclo-[5.4.0.0.0.0]undecan-8-one.

Project description:In the title compound, C(20)H(22)FNO, the distances close to the carbonyl and amine are: N-O = 3.232?(4)?Å and N-C = 2.666?(5)?Å. The crystal packing is unremarkable.

| S-EPMC2983207 | biostudies-literature

7-Chloro-5-cyclo-propyl-9-methyl-5H-4,5,6,10-tetra-aza-dibenzo[a,d]cyclo-hepten-11(10H)-one.

Project description:In the title compound, C(15)H(13)ClN(4)O, which is a chloro derivative of the drug Nevirapine, the diazepine ring is in a twisted boat conformation. The pyridine rings fused to the diazepine fragment form a dihedral angle of 58.44?(10)° and the mol-ecule adopts a butterfly shape. The mol-ecules are joined via N-H?N hydrogen bonding into polymeric chains down the b axis. All weaker C-H?O inter-actions involve the carbonyl O atom as acceptor.

| S-EPMC3120426 | biostudies-other

1,7-Dimethyl-penta-cyclo-[5.4.0.0.0.0]undecane-8,11-dione.

Project description:The structure of the title compound, C(13)H(14)O(2), a penta-cyclo-undecane cage derivative, exhibits unusual Csp(3)-Csp(3) single-bond lengths ranging from 1.505?(3) to 1.607?(2)?Å and strained bond angles as small as 88.7?(1)° and as large as 121.0?(2)°. In this meso compound, an inter-nal non-crystallographic mirror plane exists, bis-ecting the mol-ecule. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into an infinite spiral about a twofold screw axis along the [100] direction.

| S-EPMC3007444 | biostudies-literature

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