Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 7-pivaloyl-amino-1,8-naphthyridine-2-carboxyl-ate sesquihydrate.

ABSTRACT: In the title hydrate, C(16)H(19)N(3)O(3)·1.5H(2)O, both water mol-ecules are disordered: one over two adjacent sites in a 0.498?(5):0.502?(5) ratio and one lying near a crystallographic twofold axis. The dihedral angle between the pyridine rings of the organic moleucle is 1.47?(6)°. In the crystal, the components are linked by N-H?O, O-H?N and C-H?O hydrogen bonds, forming sheets lying parallel to the ac plane.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3239052 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 7-pivaloyl-amino-1,8-naphthyridine-2-carboxyl-ate sesquihydrate.

Fun Hoong-Kun HK Hemamalini Madhukar M Hazra Anita A Goswami Shyamaprosad S

Acta crystallographica. Section E, Structure reports online 20111125 Pt 12

In the title hydrate, C(16)H(19)N(3)O(3)·1.5H(2)O, both water mol-ecules are disordered: one over two adjacent sites in a 0.498 (5):0.502 (5) ratio and one lying near a crystallographic twofold axis. The dihedral angle between the pyridine rings of the organic moleucle is 1.47 (6)°. In the crystal, the components are linked by N-H⋯O, O-H⋯N and C-H⋯O hydrogen bonds, forming sheets lying parallel to the ac plane. ...[more]

PMID: 22199900

Similar Datasets

Methyl 1-ethyl-7-methyl-4-oxo-1,4-di-hydro-1,8-naphthyridine-3-carboxyl-ate monohydrate.

Project description:In the structure of the title compound, C(13)H(14)N(2)O(3)·H(2)O, all atoms of the organic molecule except the terminal methyl group of the ethyl group attached to the N atom of the pyridinone ring are roughly coplanar, with an r.m.s. deviation of 0.0897?Å. In the crystal, C-H?O contacts link pairs of naphthyridine mol-ecules into head-to-tail dimers. These are joined by strong O-H?O hydrogen bonds from the water molecules into infinite chains along the a axis.

| S-EPMC3295425 | biostudies-literature

7-Hy-droxy-methyl-2-pivaloyl-amino-1,8-naphthyridine.

Project description:In the title compound, C14H17N3O2, the mean plane of the 1,8-naphthyridine ring system (r.m.s deviation = 0.020?Å) forms a dihedral angle of 23.4?(1)° with the acetamide moiety (r.m.s deviation = 0.001?Å). The mol-ecular structure is stabilized by an intra-molecular O-H?N hydrogen bond, which generates an S(5) ring motif. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds, generating 18-membered R 2 (2)(18) ring motifs.

| S-EPMC3629533 | biostudies-other

2-Amino-4-methyl-pyridinium 6-carb-oxy-pyridine-2-carboxyl-ate sesquihydrate.

Project description:In the title compound, C(6)H(9)N(2) (+)·C(7)H(4)NO(4) (-)·1.5H(2)O, extensive O-H?O, O-H?N, N-H?O and C-H?O hydrogen bonds, as well as ion pairing, ?-? stacking inter-actions [centroid-centroid distances = 3.4690?(8) and 3.6932?(8)?Å between aromatic rings] occur in the crystal. There are hydrogen-bonding inter-actions between water mol-ecules, which result in cyclic tetra-meric water clusters. One of the water O molecules has half occupancy. In the anion molecules, the -CO(2) and -CO(2)H groups make torsion angles of 1.73?(18) and -12.14?(18)° with respect to the ring.

| S-EPMC3011762 | biostudies-literature

Ethyl 5-(4-amino-phen-yl)isoxazole-3-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(12)H(12)N(2)O(3), contains two mol-ecules in which the benzene and isoxazole rings are almost coplanar, the dihedral angles between their mean planes being 1.76?(9) and 5.85?(8)°. The two mol-ecules inter-act with each other via N-H?N and N-H?O hydrogen bonds, which link the mol-ecules into layers parallel to the ac plane. The layers stack in a parallel mode with an inter-layer distance of 3.36?(7)?Å.

| S-EPMC3344059 | biostudies-literature

Ethyl 2-amino-4,5-dimethyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(9)H(13)NO(2)S, the mean planes of thio-phene ring [maximum deviation = 0.0042 (10) Å] and eth-oxy-carbonyl group [0.0242 (15) Å] are almost coplanar [dihedral angle between them = 0.68 (11)°]. The H atoms of the two methyl groups attached to the thio-phene ring are each disordered over two orientations with site-occupancy ratios of 0.77 (4):0.23 (4) and 0.84 (4):0.16 (4). An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into an infinite wave-like chain running parallel to the b-axis direction. The crystal structure also features C-H⋯π inter-actions.

| S-EPMC3393923 | biostudies-literature

Ethyl 3-amino-5-bromo-1-benzo-furan-2-carboxyl-ate.

Project description:The title compound, C11H10BrNO3, is close to planar with the benzo-furan unit and the ester group subtending a dihedral angle of 5.25?(2)°. The mol-ecular structure features an intra-molecular N-H?O inter-action. In the crystal, N-H?O hydrogen bonds involving carboxyl O-atom acceptors generate a chain extending along [201].

| S-EPMC3648299 | biostudies-literature

Bis(7-amino-2,4-dimethyl-1,8-naphthyridine)dinitratocadmium(II).

Project description:In the title compound, [Cd(NO(3))(2)(C(10)H(11)N(3))(2)], two naph-thyridine ring systems are coordinated to the Cd ion through the two N atoms in a bidentate chelating mode, whereas the remaining coordination sites are occupied by two O atoms from two different nitrate groups to complete the octahedral geometry. Inter-moleular N-H?O hydrogen bonds link the mol-ecules to form a one-dimensionnal sheet parallel to the ac plane. Weak slipped ?-? stacking involving the naphthyridine ring systems stabilizes the structure.

| S-EPMC2914938 | biostudies-literature

Ethyl anthracene-9-carboxyl-ate.

Project description:In the title compound, C(17)H(14)O(2), the COO group and the anthracene fragment form a dihedral angle of 76.00?(19)°. The torsion angle around the O-Csp(3) bond of the ester group is 108.52?(18)°. The crystal structure is stabilized by C-H?O inter-actions and edge-to-face arene inter-actions with C-H?(ring centroid) distances in the range 2.75-2.84?Å.

| S-EPMC2961733 | biostudies-literature

Ethyl 2-(tert-butoxy-carbonyl-amino)-1,3-benzothia-zole-6-carboxyl-ate.

Project description:In the crystal of the title compound, C(15)H(18)N(2)O(4)S, inversion dimers are formed by inter-molecular N-H?N hydrogen bonds and weak C-H?O contacts. These dimers stack up along [100] through inversion-related ?-? inter-actions between thia-zole rings [centroid-centroid distance = 3.790?(2)?Å] and the thia-zole and benzene rings [centroid-centroid distance = 3.845?(2)?Å] and C-H?? contacts.

| S-EPMC2984018 | biostudies-literature

Ethyl 5-acetyl-2-amino-4-methyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(10)H(13)NO(3)S, prepared in a one-pot reaction, the mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond. The packing is consolidated by further N-H?O links. The H atoms of two of the methyl groups are disordered over two sets of sites with equal occupancies.

| S-EPMC2961554 | 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