Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Hy-droxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-one.

ABSTRACT: The asymmetric unit of the title compound, C(18)H(18)N(2)O(2), contains three independent mol-ecules. In each, the seven-membered diazepine ring adopts a boat conformation with the hy-droxy-substituted C atom at the prow and fused-ring C atoms at the stern. In the crystal, the mol-ecules are linked by O-H?O and N-H?O hydrogen bonds. The allyl group of one mol-ecule is equally disordered over two positions.

SUBMITTER: Rida M

PROVIDER: S-EPMC3254569 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Hy-droxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-one.

Rida Mohamed M Mamari Khalil K Essassi El Mokhtar el M Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20111223 Pt 1

The asymmetric unit of the title compound, C(18)H(18)N(2)O(2), contains three independent mol-ecules. In each, the seven-membered diazepine ring adopts a boat conformation with the hy-droxy-substituted C atom at the prow and fused-ring C atoms at the stern. In the crystal, the mol-ecules are linked by O-H⋯O and N-H⋯O hydrogen bonds. The allyl group of one mol-ecule is equally disordered over two positions. ...[more]

PMID: 22259519

Similar Datasets

5-Chloro-acetyl-4-methyl-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-one.

Project description:In the title compound, C(12)H(13)ClN(2)O(2), the benzodiazepine ring adopts a distorted boat conformation. The carbonyl O atom and the Cl atom of the chloro-acetyl group are in a cis conformation. The crystal packing is controlled by inter-molecular C-H?O and N-H?O inter-actions.

| S-EPMC2970477 | biostudies-literature

5-Dichloro-acetyl-4-methyl-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-one hemihydrate.

Project description:There are two crystallographically independent organic mol-ecules in the asymmetric unit of the title compound, C(12)H(12)Cl(2)N(2)O(2)·0.5H(2)O. The benzodiazepine ring adopts a distorted boat conformation in both molecules. The crystal packing is controlled by N-H?O, C-H?O and O-H?O intra- and inter-molecular hydrogen bonds. A graph-set motif of R(3) (3)(14) dimer formation by a combination of N-H?O, O-H?O and C-H?O hydrogen bonds stabilizes the mol-ecules and extends along a axis.

| S-EPMC2970202 | biostudies-literature

2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-1-yl)ethanone.

Project description:In the title compound, C14H19ClN2O, the diazepine ring adopts a boat conformation. The Cl atom of the chloro-acetyl group is trans to the N atom of the diazepine ring. In the crystal, the mol-ecules form chains running along the diagonal of the ac plane through N-H?O hydrogen bonds.

| S-EPMC3685033 | 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

4-Methyl-2-oxo-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepine-5-carbaldehyde.

Project description:In the title compound, C(11)H(12)N(2)O(2), a benzodiazepine derivative, the seven-membered ring adopts a distorted boat conformation. The crystal packing is controlled by inter-molecular N-H?O and C-H?O inter-actions.

| S-EPMC2970231 | 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

5-Acetyl-3-hy-droxy-4-phenyl-4,5-dihydro-1H-1,5-benzodiazepin-2(3H)-one.

Project description:In the title compound, C(17)H(16)N(2)O(3), the seven-membered diazepine ring adopts a boat conformation with the hy-droxy-substituted C atom at the prow and fused benzene ring C atoms at the stern. The phenyl substituent occupies an equatorial position. The amino group of the ring system is a hydrogen-bond donor to the oxo O atom of an inversion-related mol-ecule, and the hy-droxy group is a hydrogen-bond donor to the acetyl O atom of another inversion-related mol-ecule. The two hydrogen bonds generate a ribbon motif parallel to [10[Formula: see text]] in the crystal structure.

| S-EPMC3238984 | 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

9-(2-Hy-droxy-6-oxocyclo-hex-1-en-1-yl)-2,3,4,9-tetra-hydro-1H-xanthen-1-one.

Project description:In the xanthene ring system in the title compound, C19H18O4, the 4H-pyran ring has a maximum deviation of 0.110?(2)?Å from planarity and the cyclo-hexene ring exhibits a puckered conformation [puckering parameters Q T = 0.452?(3)?Å, ? = 57.0?(4) and ? = 131.7?(4)°]. The cyclo-hexene ring attached to the xanthene system adopts an envelope conformation, with the middle of the three methylene C atoms as the flap atom. In the crystal, O-H?O and C-H?O hydrogen bonds form infinite chains of R 1 (2)(6) ring motifs along [100] with the xanthene groups arranged in an alternating zigzag manner.

| S-EPMC3629652 | biostudies-literature

4-Acetyl-2,3,4,5-tetra-hydro-1H-1,4-benzodiazepine.

Project description:The title compound, C(11)H(14)N(2)O·H(2)O, crystallizes with one formula unit in the asymmetric unit. The seven-membered ring has a chair conformation with the C=O group turned away from the benzene ring. N-H?O and O-H?O hydrogen bonds are present in the crystal structure.

| S-EPMC2961359 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data