Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tert-Butyl N-{3-[(3-chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)amino]-prop-yl}carbamate.

ABSTRACT: In the title compound, C(18)H(21)ClN(2)O(4), the mol-ecular sytructure is stabilized by two intra-molecular N-H?O hydrogen bonds. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds, forming inversion dimers with graph-set motif R(2) (2)(10). N-H?O hydrogen bonds further link the dimers into C(10) chains along [010].

SUBMITTER: Resende JA

PROVIDER: S-EPMC3414294 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

tert-Butyl N-{3-[(3-chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)amino]-prop-yl}carbamate.

Resende Jackson A L C JA Gomez Javier A JA

Acta crystallographica. Section E, Structure reports online 20120707 Pt 8

In the title compound, C(18)H(21)ClN(2)O(4), the mol-ecular sytructure is stabilized by two intra-molecular N-H⋯O hydrogen bonds. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers with graph-set motif R(2) (2)(10). N-H⋯O hydrogen bonds further link the dimers into C(10) chains along [010]. ...[more]

PMID: 22904827

Similar Datasets

N-(1,4-Dioxo-1,4-dihydro-naphthalen-2-yl)benzamide.

Project description:The title compound, C(17)H(11)NO(3), was an inter-mediate synthesized during bis-acyl-ation of 2-amino-1,4-naphtho-quinone with benzoyl chloride. A mixture of block- and needle-shaped crystals were obtained after column chromatography. The block-shaped crystals were identified as the imide and the needles were the title amide. The naphtho-quinone scaffold is roughly planar (r.m.s. deviation = 0.047 Å for the C atoms). The N-H and C=O bonds of the amide group are anti to each other. A dihedral angle between the naphtho-quinone ring system and the amide group of 3.56 (3)°, accompanied by a dihedral angle between the amide group and the phenyl group of 9.51 (3)°, makes the naphtho-quinone ring essentially coplanar with the phenyl ring [dihedral angle = 7.12 (1)°]. In the crystal, molecules are linked by a weak N-H⋯O hydrogen bond and by two weak C-H⋯O interactions leading to the formation of zigzag chains along [010].

| S-EPMC3435808 | biostudies-literature

3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl 4-amino-benzoate.

Project description:The crystal structure of the title compound, C(18)H(13)NO(4), the oxidized form of the drug aminaftone used in venous disease therapy, is characterized by the presence of ribbons of hydrogen-bonded mol-ecules parallel to the [111] crystallographic direction and by stacking inter-actions between rings [centroid-centroid distance between quinone rings = 3.684 (3) Å and between amino-benzoate rings = 4.157 (3) Å] along the ribbons.

| S-EPMC2961024 | biostudies-literature

tert-Butyl N-[1-diazo-acetyl-3-(methyl-sulfan-yl)prop-yl]carbamate.

Project description:In the enanti-omerically pure title compound, C(11)H(19)N(3)O(3)S, the chain C-N-C(O)-O-C-C (from the asymmetric carbon to a methyl of the tert-butyl group) displays an extended conformation. In the crystal, mol-ecules are linked into chains parallel to the c axis by classical N-H?O(diazo-carbon-yl) hydrogen bonding and an unusual inter-molecular three-centre inter-action involving the amino acid (aa) carbonyl O(aa) and the diazo-carbonyl grouping C(O)-CH-N N, with H?O(aa) = 2.51?Å and N?O(aa) = 2.8141?(14)?Å.

| S-EPMC2970119 | biostudies-literature

tert-Butyl N-{2-[bis-(prop-2-yn-1-yl)amino]-phen-yl}carbamate.

Project description:In the crystal of the title compound, C(17)H(20)N(2)O(2), the molecules are linked by C-H?O interactions. Intra-molecular C-H?O and N-H?N hydrogen bonds also occur.

| S-EPMC3120597 | biostudies-literature

N-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphth-yl)-2-chloro-N-(2-chloro-benzoyl)benzamide.

Project description:The title compound, C(24)H(12)BrCl(2)NO(4), was synthesized from 2-amino-3-bromo-1,4-naphthoquinone and 2-chloro-benzoyl chloride. The crystal structure shows that each of the chloro-phenyl rings is inclined at about 60° to the naphthoquinone ring system. The two chloro-phenyl rings adopt a conformation that ensures that chlorine substituents are anti so as to reduce electronic repulsion. An examination of the packing shows close O⋯Br and Cl⋯Cl contacts of 2.947 (2) and 3.346 (1) Å, respectively. In addition, the molecules are linked by weak intermolecular C-H⋯O and C-H⋯Cl interactions.

| S-EPMC2967943 | biostudies-literature

tert-Butyl N-(4-hy-droxy-benz-yl)-N-[4-(prop-2-yn-yloxy)benz-yl]carbamate.

Project description:In the crystal structure of the title compound, C(22)H(25)NO(4), inter-molecular O-H?O hydrogen bonds involving the hy-droxy group of the 4-(amimometh-yl)phenol fragment and the C=O group connect the mol-ecules into infinite chains along the c axis. Two C atoms of the propyne group are disordered over two sites with occupancy factors of 0.53?(2) and 0.47?(2).

| S-EPMC3201299 | biostudies-literature

2,6-Di-tert-butyl-4-(3-chloro-2-hy-droxy-prop-yl)phenol.

Project description:In the title 2-propanol derivative, C(17)H(27)ClO(2), the two tert-butyl groups both have one methyl C atom lying in the plane of the aromatic ring. In the crystal, the phenol group forms a hydrogen bond to the hy-droxy O atom belonging to the alkyl substituent of an adjacent mol-ecule, forming a chain along the ac diagonal. The Cl atom is disordered over two positions in a 0.73?(4):0.27?(4) ratio.

| S-EPMC3099772 | biostudies-literature

tert-Butyl N-(thio-phen-2-yl)carbamate.

Project description:In the title compound, C9H13NO2S, the dihedral angle between the thiophene ring and the carbamate group is 15.79?(14)°. In the crystal structure, intra-molecular C-H?O inter-actions in tandem with the tert-butyl groups render the packing of adjacent mol-ecules in the [001] direction nearly perpendicular [the angle between adjacent thio-phene rings is 74.83?(7)°]. An inter-molecular N-H?O hydrogen bond gives rise to a chain extending along [001]. The crystal studied was found to be a racemic twin.

| S-EPMC3884429 | biostudies-literature

tert-Butyl N-(4-methyl-2-pyrid-yl)-carbamate.

Project description:The crystal structure of the title compound, C(11)H(16)N(2)O(2), contains two crystallographically independent mol-ecules forming dimers by pairs of inter-molecular N-H⋯N hydrogen bonds. The two mol-ecules are related by a pseudo-twofold axis. The dihedral angle between the pyridine ring and the carbamate plane differs in the two mol-ecules [12.1 (3) and 3.5 (3)°].

| S-EPMC2959623 | biostudies-literature

1,4-Bis[3-chloro-2-(chloro-meth-yl)prop-yl]benzene.

Project description:The title mol-ecule, C(14)H(18)Cl(4), possesses a crystallographically imposed inversion centre, which coincides with the centre of benzene ring. In the absence of classical inter-molecular inter-actions, van der Waals forces help the mol-ecules to pack in the crystal.

| S-EPMC2968677 | 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