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(4R)-4-(2-Allyl-2H-1,2,3-triazol-4-yl)-1,2-O-isopropyl-idene-l-threose.

ABSTRACT: X-ray crystallography unequivocally confirmed the structure of the title compound, C(12)H(17)N(3)O(4), as (4R)-4-(2-allyl-2H-1,2,3-triazol-4-yl)-1,2-O-isopropyl-idene-l-threose. The absolute configuration was determined by the use of d-glucorono-3,6-lactone as the starting material. The crystal structure consists of hydrogen-bonded chains of mol-ecules running parallel to the a axis. There are no unusual packing features.

SUBMITTER: Jenkinson SF

PROVIDER: S-EPMC2959937 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of {(E)-4-[(1-allyl-1H-1,2,3-triazol-4-yl)meth-oxy]benzyl-idene}[2-(morpholin-4-yl)eth-yl]amine.

Project description:In the title compound, C19H25N5O2, the morpholine ring has a chair conformation. The plane of the central benzene ring makes dihedral angles of 88.75 (12) and 60.02 (7)°, respectively, with the mean plane formed by the four planar C atoms of the morpholine ring and with the plane of the triazole ring. In the crystal, mol-ecules are linked via C-H⋯π inter-actions, forming slabs lying parallel to (10-1). The C atoms of the bridging ethyl-ene group, between the morpholine and benzene rings, and the terminal ethene group of the prop-1-ene substituent attached to the triazole ring, are disordered over two sets of sites, with an occupancy ratio of 0.634 (13):0.366 (13).

| S-EPMC4186139 | biostudies-literature

4-[(1-Benzyl-1,2,3-triazol-5-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:The asymmetric unit of the title compound, C18H16N4OS, contains two independent mol-ecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8 (2) and 52.7 (2)°]. The six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation in both mol-ecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2 (2) and 83.2 (2)° in one mol-ecule, and 77.8 (2) and 82.9 (2)° in the other]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O hydrogen bonds into chains parallel to the a-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85 (10):15 (10).

| S-EPMC3998426 | biostudies-literature

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:In the title compound, C18H16N4OS, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11) and 71.0 (1)°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1)°]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3998319 | biostudies-literature

2-[(E)-(2-Phenyl-2H-1,2,3-triazol-4-yl)methyl-eneamino]ethanol.

Project description:In the title Schiff base compound, C(11)H(12)N(4)O, the mol-ecule adopts a trans configuration about the central C=N bond. The dihedral angle between the phenyl ring and the triazole ring is 14.3?(3)°. In the crystal structure, mol-ecules are linked into a one-dimensional supra-molecular chain by inter-molecular O-H?N hydrogen bonding between the hydroxyl group and the imino N atom.

| S-EPMC2968798 | biostudies-other

1,2-Bis{4-[1-(anthracen-9-ylmeth-yl)-1H-1,2,3-triazol-4-yl]phen-yl}-1,2-bis-[4,5-bis-(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]ethane.

Project description:The title mol-ecule, C58H44N6S8, has point symmetry 2 (in the Schönfliess notation C2). The related crystallographic twofold axis bis-ects the central ethane bond while it is parallel to the monoclinic unique axis of the unit cell. The dithiole=C-C=dithiole torsion angle is 103.7?(4)° and the triazole-anthracene moieties adopt a pincer-like conformation. The crystal structure features C-H?S and C-H?N contacts. The distance between the stacked anthracene fragments [centroid-centroid separations of 3.6871?(19)?Å, off-set by 1.516?(3)?Å and mean anthracene plane-plane separations of 3.361?(2)?Å], which are parallel to (101) and (-101), indicates inter-molecular anthracene-anthracene ?-? contacts. One of the terminal methyl-sulfanyl groups was modelled as being disordered with two refined orientations that converged to occupancies of 0.809?(5) and 0.191?(5).

| S-EPMC3588842 | biostudies-other

(E)-Benz-yl(4-{[1-(prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}benzyl-idene)amine.

Project description:The triazole ring of the title compound, C20H20N4O, is normal to the central benzene ring, making a dihedral angle of 90.0 (3)°, and forms a dihedral angle of 69.2 (3)° with the terminal phenyl ring. The dihedral angle between the phenyl and benzene rings is 88.2 (3)°. The atoms of the terminal propenyl group are disordered over two sets of sites, with a site-occupancy ratio of 0.663 (13):0.337 (13). In the crystal, C-H⋯N contacts lead to the formation of a layer structure extending parallel to (011). Two weak C-H⋯π inter-actions are also observed.

| S-EPMC3998458 | biostudies-literature

Crystal structure analysis of [5-(4-meth-oxy-phen-yl)-2-methyl-2H-1,2,3-triazol-4-yl](thio-phen-2-yl)methanone.

Project description:The title compound, C15H13N3O2S, crystallizes in the monoclinic space group P21/n and its mol-ecular conformation is stabilized via intra-molecular C-H?O and C-H?N contacts. The supra-molecular structure is mainly governed by C-H?N hydrogen-bonded centrosymmetric dimers, C-H?O and C-H?S hydrogen bonds and S?? and ?-? stacking inter-actions which, together, lead to the formation of a layered crystal packing. The inter-molecular inter-actions were further evaluated through the mol-ecular electrostatic potential map and Hirshfeld fingerprint analysis.

| S-EPMC6073004 | biostudies-literature

Ethyl 2-{5-[(3-oxo-3,4-di-hydro-2H-1,4-benzo-thia-zin-4-yl)meth-yl]-1H-1,2,3-triazol-1-yl}acetate.

Project description:In the title compound, C15H16N4O3S, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw boat conformation. The dihedral angle between the planes through the triazole ring and the benzene ring fused to the 1,4-thia-zine ring is 62.98 (11)°. The mean plane formed by the atoms belonging to the acetate group is nearly perpendicular to the triazole ring [dihedral angle = 74.65 (12)°]. In the crystal, mol-ecules are linked by pairs of C-H⋯O inter-actions, forming dimeric aggregates.

| S-EPMC3998284 | biostudies-literature

Synthesis of (1,2,3-triazol-4-yl)methyl Phosphinates and (1,2,3-Triazol-4-yl)methyl Phosphates by Copper-Catalyzed Azide-Alkyne Cycloaddition.

Project description:An efficient and practical method was developed for the synthesis of new (1,2,3triazol4yl)methyl phosphinates and (1,2,3-triazol-4-yl)methyl phosphates by the copper(I)catalyzed azide-alkyne cycloaddition (CuAAC) of organic azides and prop-2-ynyl phosphinate or prop-2-ynyl phosphate. The synthesis of (1benzyl-1H-1,2,3-triazol-4-yl)methyl diphenylphosphinate was optimized with respect to the reaction parameters, such as the temperature, reaction time, and catalyst loading. The approach was applied to a range of organic azides, which confirmed the wide scope and the substituent tolerance of the process. The method elaborated represents a novel approach for the synthesis of the target compounds.

| S-EPMC6600419 | biostudies-literature

[(2R,3S,6S)-3-Acet-yloxy-6-(1-phenyl-1H-1,2,3-triazol-4-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Project description:In the title compound, C(18)H(19)N(3)O(5), the 3,6-dihydro-2H-pyran ring adopts a half-chair, distorted towards a half-boat, conformation with Q(T) = 0.5276(14)?Å. The benzene ring is twisted out of the place of the triazole ring [dihedral angle = 23.54?(8)°]. In the crystal, supra-molecular layers in the ac plane are formed through C-H?O and C-H??(triazole) inter-actions. These stack along the b axis being connected by C-H?N contacts.

| S-EPMC3201326 | biostudies-literature

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