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Ethyl {4-[(1,5-dimethyl-2,4-dioxo-2,3,4,5-tetra-hydro-1H-1,5-benzo-diazepin-3-yl)meth-yl]-1,2,3-triazol-1-yl}acetate.

ABSTRACT: In the title compound, C(18)H(21)N(5)O(4), the diazepine ring adopts a boat conformation with the triazolylmethyl-bearing C atom as the prow and the C atoms at the ring junction as the stern.

SUBMITTER: Dardouri R

PROVIDER: S-EPMC3009227 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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Ethyl {4-[(1,5-dimethyl-2,4-dioxo-2,3,4,5-tetra-hydro-1H-1,5-benzo-diazepin-3-yl)meth-yl]-1,2,3-triazol-1-yl}acetate.

Dardouri Rachida R Kandri Rodi Youssef Y Ladeira Sonia S Essassi El Mokhtar el M Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20101031 Pt 11

In the title compound, C(18)H(21)N(5)O(4), the diazepine ring adopts a boat conformation with the triazolylmethyl-bearing C atom as the prow and the C atoms at the ring junction as the stern. ...[more]

PMID: 21589193

Similar Datasets

Ethyl 2-{4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetra-hydro-1H-1,5-benzo-diazepin-3-yl)meth-yl]-1H-1,2,3-triazol-1-yl}acetate.

Project description:The reaction of 1,5-dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione with ethyl azido-acetate in the presence of copper sulfate pentahydrate and sodium ascorbate leads to the formation of the title regioisomer, C(30)H(29)N(5)O(4), which features a phenyl-ene ring fused with a seven-membered diazepinyl ring. The latter ring adopts a boat conformation (with the methyl-triazolylacetate-bearing C atom as the prow and the fused-ring C atoms as the stern). The benzyl groups connected to the diazepinyl ring jprotrude from the sides; the methyl-triazolylacetate substituent occupies an axial position.

| S-EPMC2980270 | biostudies-literature

4-[(1,5-Dibenzyl-2,4-dioxo-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-3-yl)meth-yl]-1-n-octyl-1H-1,2,3-triazole.

Project description:The reaction of 1,5-dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione with 1-azido-n-octane in the presence of catalysts leads to the formation of the title compound, C(34)H(39)N(5)O(2), which features a phenyl-ene ring fused with a seven-membered diazepinyl ring. The latter ring adopts a boat conformation with the octyltriazolylmethyl-bearing C atom as the prow and the fused-ring C atoms as the stern. The octyltriazolylmethyl substituent occupies an axial position.

| S-EPMC2980118 | biostudies-literature

1-(12-Azido-n-dodec-yl)-4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-3-yl)meth-yl]-1H-1,2,3-triazole.

Project description:The reaction of 1,5-dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione with 1,12-diazido-n-dodecane in the presence of catalysts leads to the formation of the title compound, C(38)H(46)N(8)O(2). The seven-membered diazepinyl ring adopts a boat conformation with the azido-dodecyl-triazolylmethyl-bearing C atom as the prow and the fused-ring C atoms as the stern. The octyltriazolylmethyl substituent occupies an axial position.

| S-EPMC2980277 | biostudies-other

3-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione.

Project description:The title compound, C(21)H(21)N(5)O(2), is a 1,4-dimethyl-1,2,3-triazole having dimethyl-benzodiazepindione and phenyl substituents on each methyl group; the substituents are positioned on opposite sides of the five-membered ring. The seven-membered fused-ring of the larger substituent adopts a boat-shaped conformation (with the methine C atom as the prow).

| S-EPMC2983517 | biostudies-literature

3-[(1-Benzyl-1H-1,2,3-triazol-5-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione monohydrate.

Project description:In the title compound, C(21)H(21)N(5)O(2)·H(2)O, the seven-membered ring adopts a boat-shaped conformation with the methine C atom as the prow. In the crystal, the water mol-ecule links adjacent mol-ecules by O-H?O and O-H?N hydrogen bonds into a zigzag chain running along the c axis of the monoclinic cell.

| S-EPMC2983709 | biostudies-literature

2,2,4-Trimethyl-5-(4-tolyl-sulfon-yl)-2,3,4,5-tetra-hydro-1H-1,5-benzo-diazepine.

Project description:In the title compound, C(19)H(24)N(2)O(2)S, the benzodiazepine ring adopts a distorted boat conformation. The S atom shows a distorted tetra-hedral geometry, with the O-S-O [119.16?(14)°] and N-S-C [107.48?(10)°] angles deviating significantly from ideal values. The crystal packing is controlled by C-H?O, N-H?O and C-H?? inter-actions.

| S-EPMC2970367 | biostudies-literature

{4-[(2,4-Dichloro-benzo-yloxy)meth-yl]-1-phenyl-1H-1,2,3-triazol-5-yl}methyl 2,4-dichloro-benzoate.

Project description:In the title molecule, C(24)H(15)Cl(4)N(3)O(4), the triazole ring makes dihedral angles of 72.02?(12), 81.60?(12) and 73.82?(11)°, respectively, with the adjacent phenyl ring and the two dichloro-benzene rings. In the crystal, a weak C-H?N inter-action, a short Cl?Cl contact [3.307?(2)?Å] and a ?-? stacking inter-action [centroid-centroid distance = 3.568?(4)?Å] are observed. An intra-molecular C-H?O inter-action is also present.

| S-EPMC3201422 | biostudies-literature

[(2R,3S,5R)-3-Acet-oxy-5-(5-formyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-1-yl)-2,3,4,5-tetra-hydro-furan-2-yl]methyl acetate.

Project description:In the two independent but very similar mol-ecules (A and B) of the title compound, C(14)H(16)N(2)O(8), both six-membered pyrimidine rings are nearly planar [maximum deviations = 0.010?(3)?Å in A and 0.028?(3)?Å in B]. The five-membered furan-ose ring in mol-ecule A adopts an envelope conformation, while the same ring in mol-ecule B has a twisted conformation. In the crystal, the A mol-ecules are linked via a pair of inter-molecular N-H?O hydrogen bonds, forming dimers. Each A mol-ecule is further linked to a B mol-ecule via a second N-H?O hydrogen bond. There are also a number of C-H?·O inter-actions present, leading to the formation of a three-dimensional network.

| S-EPMC3247360 | biostudies-literature

Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxo-pyran-3-yl-idene)-2,3,4,5-tetra-hydro-1<i>H</i>-1,5-benzodiazepine.

Project description:The title compound {systematic name: (S,E)-3-[4-(furan-2-yl)-2,3,4,5-tetra-hydro-1H-benzo[b][1,4]diazepin-2-yl-idene]-6-methyl-2H-pyran-2,4(3H)-dione}, C19H16N2O4, is constructed from a benzodiazepine ring system linked to furan and pendant di-hydro-pyran rings, where the benzene and furan rings are oriented at a dihedral angle of 48.7 (2)°. The pyran ring is modestly non-planar [largest deviation of 0.029 (4) Å from the least-squares plane] while the tetra-hydro-diazepine ring adopts a boat conformation. The rotational orientation of the pendant di-hydro-pyran ring is partially determined by an intra-molecular N-HDiazp⋯ODhydp (Diazp = diazepine and Dhydp = di-hydro-pyran) hydrogen bond. In the crystal, layers of mol-ecules parallel to the bc plane are formed by N-HDiazp⋯ODhydp hydrogen bonds and slipped π-π stacking inter-actions. The layers are connected by additional slipped π-π stacking inter-actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (46.8%), H⋯O/O⋯H (23.5%) and H⋯C/C⋯H (15.8%) inter-actions, indicating that van der Waals inter-actions are the dominant forces in the crystal packing. Computational chemistry indicates that in the crystal the N-H⋯O hydrogen-bond energy is 57.5 kJ mol-1.

| S-EPMC8340973 | 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

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