Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.

ABSTRACT: The title compound, C13H16N4O3S2·H2O, crystallizes in a 'folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water mol-ecule. The mol-ecular conformation is stabilized by an intra-molecular C-H?O hydrogen bond, and an N-H?O hydrogen-bonding inter-action involving the lattice water mol-ecule. The packing involves N-H?N, N-H?O, O-H?N and O-H?O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).

SUBMITTER: Akkurt M

PROVIDER: S-EPMC4120541 | biostudies-other | 2014 Jul

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.

Akkurt Mehmet M Mague Joel T JT Mohamed Shaaban K SK Hussein Bahgat R M BR Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20140604 Pt 7

The title compound, C13H16N4O3S2·H2O, crystallizes in a 'folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water mol-ecule. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond, and an N-H⋯O hydrogen-bonding inter-action involving the lattice water mol-ecule. The packing involves N-H⋯N, N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on ...[more]

PMID: 25161542

Similar Datasets

Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfan-yl}acetate.

Project description:In the title mol-ecule, C(13)H(13)N(3)O(2)S, the pyridine and pyrimidine rings form a dihedral angle of 3.8 (1)°. The crystal packing exhibits weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3052020 | biostudies-literature

Ethyl (4-{[(di-ethyl-carbamo-thio-yl)sulfan-yl]meth-yl}-2-oxo-2H-chromen-7-yl)carbamate.

Project description:In the title compound, C18H22N2O4S2, the 2H-chromene ring system is essentially planar (r.m.s. deviation = 0.012 Å). The mol-ecular conformation is stabilized by a C-H⋯O hydrogen bond. In the crystal, N-H⋯S and C-H⋯O hydrogen bonds occur, the former enclosing an R (2) 2(22) ring motif, and lead to the formation of a two-dimensional slab-like network lying parallel to (10-1). π-π inter-actions are observed between inversion-related aromatic rings [shortest centroid-centroid distance = 3.6300 (11) Å].

| S-EPMC3998360 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(<i>E</i>)-2-phenyl-ethen-yl]pyridin-2-yl}sulfan-yl)acetate.

Project description:In the title mol-ecule, C21H20N2O3S, the styryl and ester substituents are displaced to opposite sides of the plane of the pyridine ring. In the crystal, C-H⋯O hydrogen bonds form chains extending parallel to the a-axis direction, which pack with partial inter-calation of the styryl and ester substituents. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (43.6%), C⋯H/H⋯C (15.6%), O⋯H/H⋯O (14.9%) and N⋯H/H⋯N (11.2%) contacts.

| S-EPMC8382064 | biostudies-literature

4-(Cyano-meth-yl)anilinium 4-methyl-benzene-sulfonate monohydrate.

Project description:In the title salt, C(8)H(9)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, the dihedral angle between the cation and anion benzene rings is 50.1 (4)°. In the cation, the cyano-methyl group is twisted from the plane of the benzene ring [C-C-C-N = -86 (12)°]. In the crystal, the cations, anions and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a chain along the c axis.

| S-EPMC3007019 | biostudies-literature

Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]-2-(cyclo-hexyl-sulfan-yl)acetamide.

Project description:In the title mol-ecule, C15H20N4OS2, the acetamido fragment is nearly coplanar with the pyridyl ring [C-N-C-C torsion angle = -4.1 (2)°], while the cyclo-hexyl-sulfanyl portion protrudes from this plane [N-C-C-S torsion angle = -40.8 (6)°]. In the crystal, alternating pairwise N-H⋯O and N-H⋯N hydrogen bonds across inversion centres form chains along [101], which are associated into stepped layers via offset π-π stacking between pyridyl rings [centroid-centroid distance = 3.566 (1) Å]. The cyclo-hexyl group and the two atoms of the S-C bond attached to it are disordered over two sets of sites with site-occupancy factors of 0.8845 (18) and 0.1155 (18).

| S-EPMC4186101 | biostudies-literature

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate.

Project description:The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, contains two independent mol-ecules (A and B) and two water mol-ecules, one of which is disordered over two positions in a 0.790 (8):0.210 (8) ratio. The mol-ecular conformations are close, the benzimidazole mean plane and pyridine ring forming dihedral angles of 1.8 (3) and 0.1 (2)° in mol-ecules A and B, respectively. The water mol-ecules are involved in formation of two independent hydrogen-bonded chains via N-H⋯O and O-H⋯N hydrogen bonds. Chains propagating along the a axis are formed by mol-ecule A and one independent water mol-ecule, while chains propagating along the b axis are formed by mol-ecule B and the other independent water mol-ecule. The crystal packing exhibits π-π inter-actions, as indicated by short distances of 3.607 (3) and 3.701 (3) Å between the centroids of the imidazole and pyridine rings of neighbouring mol-ecules.

| S-EPMC3051707 | biostudies-literature

Potassium 2-(N-hydroxy-carbamo-yl)acetate monohydrate.

Project description:The crystal structure of the title compound, K(+)·C(3)H(4)NO(4) (-)·H(2)O, consists of potassium cations, monoanions of 2-carboxy-acetohydroxamic acid [namely 2-(N-hydroxy-carbamo-yl)acetate] and solvent water mol-ecules. The elements of the structure are united in a three-dimensional network by numerous K?O coordinate bonds and O-H?O and N-H?O hydrogen bonds. The coordination sphere of the K(+) ions may be described as a distorted double capped octa-hedron. Bond lengths and angles are similar to those in related compounds.

| S-EPMC2970350 | biostudies-literature

4-(2-Cyano-ethyl-sulfan-yl)-5'-(pyridin-4-yl)tetra-thia-fulvalene.

Project description:In the title compound, C(14)H(10)N(2)S(5) [systematic name; 3-({2-[4-(pyridin-4-yl)-2H-1,3-dithiol-2-yl-idene]-2H-1,3-dithiol-4-yl}sul-fan-yl)propane-nitrile], all of the non-H atoms except for the cyano-ethyl-sulfanyl group, are approximately coplanar [maxium deviation = 0.090?(3)?Å]. The two five-membered 1,3-dithiole rings are twisted by 2.6?(2)°. Weak inter-molecular S?S inter-actions occur [3.586?(4) and 3.530?(4)?Å].

| S-EPMC3120500 | biostudies-other

Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]acetamide hemihydrate.

Project description:The title compound, C9H10N4OS·0.5H2O, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit, together with a water mol-ecule of crystallization. The acetamide moiety, which has an extended conformation, is inclined to the pyridine ring by 7.95 (16)° in mol-ecule A and by 1.77 (16)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked by two N-H⋯Ocarbon-yl hydrogen bonds, forming a dimer. The dimers are linked via N-H⋯N hydrogen bonds, forming ribbons that are linked by N-H⋯Owater hydrogen bonds to form sheets parallel to (110). The sheets are linked by O-H⋯N hydrogen bonds, forming slabs, and between the slabs there are weak slipped parallel π-π inter-actions [inter-centroid distance = 3.734 (2) Å, inter-planar distance = 3.3505 (11) Å and slippage = 1.648 Å], forming a three-dimensional structure.

| S-EPMC4350750 | biostudies-literature

Methyl 2-({6-[(1-meth-oxy-2-methyl-1-oxopropan-2-yl)carbamo-yl]pyridin-2-yl}formamido)-2-methyl-propano-ate.

Project description:In the title compound, C(17)H(23)N(3)O(6), the two meth-oxy-carbonyl C-O-C=O planes are inclined at dihedral angles of 5.3?(4) and 83.9?(4)° with respect to the central pyridine ring. An intra-molecular N-H?O hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into a chain along the c axis via C-H?O hydrogen bonds.

| S-EPMC3344507 | 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