Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-[3-(tert-Butyl-dimethyl-siloxymeth-yl)-5-nitro-phen-yl]acetamide.

ABSTRACT: The title compound, C(15)H(24)N(2)O(4)Si, was prepared by the reaction of (3-acetamido-5-nitro-benz-yl)methanol with tert-butyl-dimethyl-silyl chloride and is a key inter-mediate in the synthesis of novel nonsymmetrical DNA minor groove-binding agents. There are two independent mol-ecules in the structure, which differ primarily in the rotation about the C-O bond next to the Si atom. Two strong N-H?O hydrogen bonds align the mol-ecules into a wide ribbon extending approximately parallel to the b axis.

SUBMITTER: Khan GS

PROVIDER: S-EPMC2959232 | biostudies-literature | 2008 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-[3-(tert-Butyl-dimethyl-siloxymeth-yl)-5-nitro-phen-yl]acetamide.

Khan Gul S GS Clark George R GR Barker David D

Acta crystallographica. Section E, Structure reports online 20080927 Pt 10

The title compound, C(15)H(24)N(2)O(4)Si, was prepared by the reaction of (3-acetamido-5-nitro-benz-yl)methanol with tert-butyl-dimethyl-silyl chloride and is a key inter-mediate in the synthesis of novel nonsymmetrical DNA minor groove-binding agents. There are two independent mol-ecules in the structure, which differ primarily in the rotation about the C-O bond next to the Si atom. Two strong N-H⋯O hydrogen bonds align the mol-ecules into a wide ribbon extending approximately parallel to the b ...[more]

PMID: 21201225

Similar Datasets

4-tert-Butyl-N-[(2,6-dimethyl-phen-yl)carbamothio-yl]benzamide.

Project description:The asymmetric unit of the title compound, C(20)H(24)N(2)OS, consists of two crystallographically independent mol-ecules. In each mol-ecule, an intra-molecular N-H?O hydrogen bond forms an S(6) ring motif. The dihedral angles between the terminal benzene rings in the two mol-ecules are 75.52?(7) and 42.80?(7)°. In the crystal, inter-molecular N-H?S inter-actions link the mol-ecules into a chain along the c axis.

| S-EPMC3435693 | biostudies-literature

3-tert-Butyl-1-(3-nitro-phen-yl)-1H-pyrazol-5-amine.

Project description:In the title compound, C(13)H(16)N(4)O(2), the pyrazole ring forms a dihedral angle of 50.61?(6)° with the 3-nitro-phenyl ring. The plane of the nitro group is twisted by 6.8?(7)° out of the plane of the phenyl ring. In the crystal, the mol-ecules are linked by N-H?N and N-H?O hydrogen bonds, forming sheets in the bc plane. In addition, a weak C-H?N inter-action is observed.

| S-EPMC3515264 | biostudies-literature

2-tert-Butyl-6-[(4-chloro-2-nitro-phen-yl)diazen-yl]-4-methylphenol.

Project description:In the title compound, C(17)H(18)ClN(3)O(3), the dihedral angle between the planes of the two benzene rings is 1.03?(7)°. The overall conformation of the mol-ecule is influenced, in part, by electron delocalization and by an intra-molecular bifurcated O-H?(O,N) hydrogen bonds. The O atoms of the nitro group, one of which serves as an H bond acceptor, are disordered over two sets of sites with refined occupancies of 0.56?(3) and 0.44?(3).

| S-EPMC2969205 | biostudies-literature

N-(2,3-Dimethyl-phen-yl)acetamide.

Project description:The conformation of the N-H bond in the structure of the title compound, C(10)H(13)NO, is syn to both the 2- and 3-methyl substituents on the aromatic ring, and is anti to the C=O bond. N-H?O hydrogen bonds link the mol-ecules into supra-molecular chains.

| S-EPMC2977664 | biostudies-literature

N-(3,4-Dimethyl-phen-yl)acetamide.

Project description:The conformation of the N-H bond in the title compound (34DMPA), C(10)H(13)NO, is syn to the 3-methyl substituent in the aromatic ring, in contrast to the anti conformation observed with respect to the 3-chloro substituent in N-(3,4-dichloro-phen-yl)acetamide (34DCPA). The asymmetric unit of the structure contains three mol-ecules. The bond parameters in 34DMPA are similar to those in 34DCPA, N-(2,6-dimethyl-phen-yl)acetamide, N-(3,5-dimethyl-phen-yl)acetamide and other acetanilides. The mol-ecules in 34DMPA are linked into infinite chains through N-H⋯O hydrogen bonding.

| S-EPMC2914973 | biostudies-literature

tert-Butyl 2-(4-nitro-phen-oxy)acetate.

Project description:In the title mol-ecule, C(12)H(15)NO(5), the nitro-phen-oxy portion is approximately planar (r.m.s. deviation = 0.034?Å) and makes an angle of 84.8?(1)° with respect to the -CH(2)-C(=O)-O-C fragment. In the crystal, ?-? stacking is observed between nearly parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.6806?(10)?Å. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3051522 | biostudies-literature

N-{4-[(3,4-Dimethyl-phen-yl)sulfamo-yl]phen-yl}acetamide.

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, C(16)H(18)N(2)O(3)S. Small but significant twists about the (S)N-C and S-C bonds differentiate the mol-ecules but the most obvious difference is found in the relative orientation of the meta-methyl groups, which lie on opposite sides of the mol-ecules. Overall, both mol-ecules adopt a U shape but with significant twisting evident, particularly in the second independent mol-ecule [dihedral angles between benzene rings = 63.90?(13) and 35.78?(11)°]. In the crystal, N-H?O hydrogen bonds lead to supra-molecular chains with a tubular topology propagating in [100] and C-H?O contacts cross-link the chains.

| S-EPMC3007528 | biostudies-literature

1-(4-tert-Butyl-benz-yl)-2-(4-tert-butyl-phen-yl)-1H-benzimidazole.

Project description:In the mol-ecule of the title compound, C(28)H(32)N(2), the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, mol-ecules are linked into chains running parallel to the a axis by inter-molecular C-H⋯N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4).

| S-EPMC2971974 | biostudies-literature

N-[4-(4-Nitro-phen-oxy)phen-yl]acetamide.

Project description:The asymmetric unit of the title compound, C(14)H(12)N(2)O(4), contains two mol-ecules that differ principally in the orientation of the acetamide substituent to the adjacent benzene ring with dihedral angles of 44.77 (7) and 19.06 (7)°. The dihedral angles between the benzene rings are 64.46 (4) and 80.84 (4)°. In the crystal, classical N-H⋯O hydrogen bonds form C(4) chains along [100]. These chains are inter-linked by C-H⋯O contacts forming R(2) (2)(10) rings. In the crystal, π-π inter-actions are observed with a distance of 3.5976 (18) Å between the centroids of the nitro-substituted benzene rings of one type of mol-ecule.

| S-EPMC3414940 | biostudies-literature

Racemic 4-(4-tert-butyl-phen-yl)-2,6-dimethyl-cyclo-hex-3-enecarboxylic acid.

Project description:The chirality of the title compound, C(19)H(26)O(2), is solely generated by the presence of the double bond in the cyclo-hexene ring. This compound was synthesized to study the inter-action of the two enanti-omers in the solid state. The resultant racemate is made up of carboxylic acid RS dimers. Inter-molecular O-H?O hydrogen bonds produce centrosymmetric R(2) (2)(8) rings which dimerize the two chiral enanti-omers through their carboxyl groups.

| S-EPMC2960795 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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