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Crystal structure of (1R,4R)-tert-butyl 3-oxo-2-oxa-5-aza-bicyclo-[2.2.2]octane-5-carboxyl-ate.

ABSTRACT: In the title compound, C11H17NO4, commonly known as N-tert-but-oxy-carbonyl-5-hy-droxy-d-pipecolic acid lactone, the absolute configuration is (1R,4R) due to the enantiomeric purity of the starting material which remains unchanged during the course of the reaction. In the crystal there no inter-molecular hydrogen bonds.

SUBMITTER: Krishnamurthy S

PROVIDER: S-EPMC4518923 | biostudies-literature |

REPOSITORIES: biostudies-literature

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tert-Butyl 3-oxo-2-oxa-5-aza-bicyclo-[2.2.1]heptane-5-carboxyl-ate.

Project description:The title compound, C(10)H(15)NO(4), also known as N-tert-butyl-oxycarbonyl-allohydr-oxy-l-proline lactone, is quite similar to N-acetyl-allohydr-oxy-l-proline lactone [Lenstra, Petit & Geise (1979 ?). Cryst. Struct. Commun. 8, 1023-1029], whereby both carbonyl groups point roughly in the same direction because of the trans conformation of the peptide bond.

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1,4-Di-aza-bicyclo-[2.2.2]octane-1,4-diium bis-(3-chloro-benzoate).

Project description:In the title salt C6H14N2 (2+)·2C7H4ClO2 (-), two 3-chloro-benzoate (3CBA) anions are bridged by one diprotonated 1,4-di-aza-bicyclo-[2.2.2]octane-1,4-diium (H2DABCO(2+)) dication through N-H⋯O hydrogen bonds. In this way, a trimeric unit is generated, in which the mean planes of the two 3CBA anions are twisted with respect to each other by a dihedral angle of 59.87 (9)°. The trimeric units are linked into a three-dimensional network via weak C-H⋯O inter-actions.

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1-Cyano-methyl-4-aza-1-azonia-bicyclo-[2.2.2]octane bromide dihydrate.

Project description:In the crystal structure of the title compound, C(8)H(14)N(3) (+)·Br(-)·2H(2)O, inter-molecular O-H?O and O-H?Br hydrogen bonding occurs. The water mol-ecules are connected into chains extending in the a-axis direction. The bromide anions are connected to the water mol-ecules, forming 10-membered rings. The cations are connected to the anions via weak C-H?Br inter-actions. Two carbon atoms of the cation are disordered and were refined using a split model (occupancy ratio 0.70:0.3).

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(±)-trans-3-Benzoyl-bicyclo-[2.2.2]octane-2-carboxylic acid.

Project description:The title keto acid, C(16)H(18)O(3), displays significant twisting of all three ethyl-ene bridges in its bicyclo-[2.2.2]octane structure owing to steric inter-actions; the bridgehead-to-bridgehead torsion angles are 13.14?(12), 13.14?(13) and 9.37?(13)°. The compound crystallizes as centrosymmetric carboxyl dimers [O?O = 2.6513?(12)?Å and O-H?O = 178°], which have two orientations within the cell and contain no significant carboxyl disorder.

| S-EPMC2960648 | biostudies-literature

Benzene-1,3-diol-1,4-diaza-bicyclo-[2.2.2]octane (1/1).

Project description:There are two independent but virtually identical mol-ecules of each component in the asymmetric unit of the title 1:1 adduct, C(6)H(12)N(2)·C(6)H(6)O(2). In the crystal, the constituents are connected into a supra-molecular chain along the b axis by O-H?N hydrogen bonds. Weak C-H?O bonds cross-link the chains.

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1-Bromo-methyl-4-aza-1-azoniabicyclo-[2.2.2]octane bromide.

Project description:The title compound, C(7)H(14)BrN(2) (+)·Br(-), was prepared by nucleophilic substitution of DABCO (systematic name: 1,4-diaza-bicyclo-[2.2.2]octa-ne) with dibromo-methane in acetone. The structure features Br?H close contacts (2.79 and 2.90?Å) as well as a weak bromine-bromide inter-action [3.6625?(6)?Å].

| S-EPMC2979768 | biostudies-literature

Crystal structure of benzyl 3-oxo-2-oxa-5-aza-bicyclo-[2.2.1]heptane-5-carboxyl-ate.

Project description:The title compound, C13H13NO4 (also known as N-benzyl-oxycarbonyl-4-hy-droxy-l-proline lactone), crystallizes with two mol-ecules in the asymmetric unit. They have slightly different conformations: the fused ring systems almost overlap, but different C-O-C-C torsion angles for the central chains of -155.5 (2) and -178.6 (2)° lead to different twists for the terminal benzene ring. In the crystal, the mol-ecules are linked by C-H⋯O inter-actions, generating a three-dimensional network. The absolute structure was established based on an unchanging chiral centre in the synthesis.

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Crystal structures of 1,4-di-aza-bicyclo-[2.2.2]octan-1-ium 4-nitro-benzoate dihydrate and 1,4-di-aza-bicyclo-[2.2.2]octane-1,4-diium bis-(4-nitro-benzoate): the influence of solvent upon the stoichiometry of the formed salt.

Project description:The 1:1 co-crystallization of 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO) with 4-nitro-benzoic acid in ethanol-water (3/1) gave the salt dihydrate C6H13N2 (+)·C7H4NO4 (-)·2H2O, (1), whereas from methanol, the salt C6H14N2 (2+)·2C7H4NO4 (-), (2), was isolated. In (1), the cation and anion are linked by a strong N-H?O hydrogen bond, and the carboxyl-ate anion is close to planar [dihedral angle between terminal residues = 6.83?(9)°]. In (2), a three-ion aggregate is assembled by two N-H?O hydrogen bonds, and the carboxyl-ate anions are again close to planar [dihedral angles between terminal residues = 1.7?(3) and 5.9?(3)°]. Through the inter-vention of solvent water mol-ecules, which self-assemble into helical supra-molecular chains along the b axis, the three-dimensional architecture in (1) is stabilized by water-DABCO O-H?N and water-carboxyl-ate O-H?O hydrogen bonds, with additional stability afforded by C-H?O inter-actions. The global crystal structure comprises alternating layers of water mol-ecules and ion pairs stacked along the c axis. In the crystal of (2), the three-ion aggregates are assembled into a three-dimensional architecture by a large number of methyl-ene-carboxyl-ate/nitro C-H?O inter-actions as well as ?-? contacts between inversion-related benzene rings [inter-centroid distances = 3.5644?(16) and 3.6527?(16)?Å]. The cations and anions assemble into alternating layers along the c axis.

| S-EPMC4120614 | biostudies-literature

(S)-tert-Butyl 3-(3-phenyl-1,2,4-oxa-diazol-5-yl)piperidine-1-carboxyl-ate.

Project description:The title compound, C(18)H(23)N(3)O(3), crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The phenyl ring and the 1,2,4-oxadiazole ring are inclined to one another by 19.9?(3)° in mol-ecule A and 7.3?(3)° in mol-ecule B. The absolute structure of the title compound was referred to the transfered chiral center (S) of one of the starting reacta-nts. In the crystal, A mol-ecules are linked by C-H?N inter-actions involving the two oxadiazole N atoms.

| S-EPMC3007067 | biostudies-literature

4-Amino-N-(4,6-di-methyl-pyrimidin-2-yl)benzene-sulfonamide-1,4-di-aza-bicyclo-[2.2.2]octane (2/1).

Project description:The asymmetric unit of the title co-crystal, C12H14N4O2S·0.5C6H12N2, comprises the sulfonamide mol-ecule and half a mol-ecule of 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO), the latter being disposed about a crystallographic twofold rotation axis. In the sulfonamide mol-ecule, the aromatic rings are almost perpendicular to one another [dihedral angle = 75.01?(8)°]. In the crystal, mol-ecules are connected into a three-mol-ecule aggregate via amide-DABCO N-H?N hydrogen bonds, and these are connected into a three-dimensional architecture via amino-DABCO N-H?O and amino-pyrimidine N-H?N hydrogen bonds.

| S-EPMC3884290 | biostudies-other

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