Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N,N'-Bis(pyrimidin-2-yl)terephthalamide dihydrate.

ABSTRACT: The organic mol-ecule of the title compound, C(16)H(12)N(6)O(2)·2H(2)O, lies across a crystallographic inversion centre. The dihedral angle between the pyrimidine and benzene rings is 80.78?(6)°. The two pyrimidine rings are parallel by virtue of the centre of symmetry. The pyrimidine and benzene rings form dihedral angles of 41.41?(7) and 40.26?(7)°, respectively, with the amide plane. The mol-ecules are linked by N-H?N and C-H?N hydrogen bonds into a two-dimensional network parallel to the (11) plane. O-H?O and C-H?O hydrogen bonds involving the water mol-ecules link the adjacent layers into a three-dimensional network. In addition, a C-H?? inter-action involving the benzene ring is observed.

SUBMITTER: Chantrapromma S

PROVIDER: S-EPMC2915323 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N,N'-Bis(pyrimidin-2-yl)terephthalamide dihydrate.

Chantrapromma Suchada S Fun Hoong-Kun HK Jana Subrata S Hazra Anita A Goswami Shyamaprosad S

Acta crystallographica. Section E, Structure reports online 20071212 Pt 1

The organic mol-ecule of the title compound, C(16)H(12)N(6)O(2)·2H(2)O, lies across a crystallographic inversion centre. The dihedral angle between the pyrimidine and benzene rings is 80.78 (6)°. The two pyrimidine rings are parallel by virtue of the centre of symmetry. The pyrimidine and benzene rings form dihedral angles of 41.41 (7) and 40.26 (7)°, respectively, with the amide plane. The mol-ecules are linked by N-H⋯N and C-H⋯N hydrogen bonds into a two-dimensional network parallel to the (11 ...[more]

PMID: 21200832

Similar Datasets

1,2-Bis[amino-(pyrimidin-2-yl)methyl-ene]hydrazine dihydrate.

Project description:The centrosymmetric organic molecule in the title compound, C(10)H(10)N(8)·2H(2)O, is essentially flat and has a trans configuration. The mol-ecules are linked by inter-molecular O-H?N, N-H?O and N-H?N hydrogen bonds to form a linear chain structure.

| S-EPMC2915327 | biostudies-literature

Tetra-aqua-bis{2-[4-(3-pyrid-yl)pyrimidin-2-ylsulfan-yl]acetato}manganese(II) dihydrate.

Project description:In the title compound, [Mn(C(11)H(8)N(3)O(2)S)(2)(H(2)O)(4)]·2H(2)O, the Mn(II) ion lies on an inversion centre and is coordinated by four water mol-ecules in equatorial positions and two N atoms from two 2-[4-(3-pyrid-yl)pyrimidin-2-ylsulfan-yl]acetate ligands in the axial positions. The water mol-ecules, including the uncoordinated water mol-ecules, and the acetate O atoms are involved in O-H?O and O-H?N hydrogen-bonding inter-actions, which link the components into layers parallel to the a (b + c) plane.

| S-EPMC2970048 | biostudies-literature

Bis{?-2-[(pyrimidin-2-yl)amino-meth-yl]phenolato}-?(2) N (1):O;?(2) O:N (1)-bis-({2-[(pyrimidin-2-yl-?N)amino-meth-yl]phenol}silver(I)) dihydrate.

Project description:The Ag(I) atom in the title centrosymmetric dinuclear compound, [Ag2(C11H10N3O)2(C11H11N3O)2]·2H2O, shows a T-shaped coordination arising from bonding to the N atom of a neutral 2-[(pyrimidin-2-yl)amino-meth-yl]phenol ligand, the N atom of the 2-[(pyrimidin-2-yl)amino-meth-yl]phenolate anion [N-Ag-N = 171.8?(1)°] and the terminal O atom of the other anion [Ag-O = 2.606?(3)?Å]. A pair of 2-[(pyrimidin-2-yl)amino-meth-yl]phenolate anions link the two Ag(I) atoms to form the dinuclear compound. In the crystal, adjacent dinuclear mol-ecules are linked to the lattice water mol-ecules, generating an O-H?O- and N-H?O-connected three-dimensional network. In the crystal, the hy-droxy H atom is disordered over two positions in a 1:1 ratio; one half-occupancy H atom is connected to one hy-droxy group, whereas the other half-occupancy H atom is connected to another hy-droxy group.

| S-EPMC3588781 | biostudies-literature

N,N'-Bis(pyridin-3-yl)terephthalamide-terephthalic acid (1/1).

Project description:In the title compound, C(18)H(14)N(4)O(2)·C(8)H(6)O(4), both types of mol-ecule lie on inversion centers. In the N,N'-bis-(pyridin-3-yl)terephthalamide mol-ecule, the pyridine ring forms a dihedral angle of 11.33?(9)° with the central benzene ring. In the crystal, N-H?O and O-H?N hydrogen bonds connect the components into a three-dimensional network.

| S-EPMC3247455 | biostudies-literature

6-Amino-2,5-bis-(pivaloylamino)pyrimidin-4(3H)-one dihydrate.

Project description:The asymmetric unit of the title compound, C(14)H(23)N(5)O(3)·2H(2)O, contains two crystallographically independent 6-amino-2,5-bis-(pivaloylamino)pyrimidin-4(3H)-one mol-ecules (A and B) with similar geometry and four water mol-ecules. In both independent mol-ecules, one of the amide groups is almost coplanar with the pyrimidine ring [dihedral angle of 12.85?(9) in A and 12.30?(10)° in B], whereas the other amide group is significantly twisted away from it [dihedral angle is 72.18?(7) in A and 71.29?(7)° in B]. In each independent mol-ecule, an intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. Mol-ecules A and B are linked into chains along the a axis by N-H?O and C-H?O hydrogen bonds. Adjacent chains are linked into a two-dimensional network parallel to the ac plane by water mol-ecules via N-H?O and O-H?O hydrogen bonds.

| S-EPMC2969306 | biostudies-literature

Bis(?-bis-{[4-(2-pyrid-yl)pyrimidin-2-yl]sulfan-yl}methane)-disilver(I) bis-(perchlorate).

Project description:In the macrocyclic centrosymmetric dinuclear complex, [Ag(2)(C(19)H(14)N(6)S(2))(2)](ClO(4))(2), the Ag(I) atom, bis-{[4-(2-pyrid-yl)pyrimidin-2-yl]sulfan-yl}methane (2-bppt) ligand and perchlorate anion each lie on a twofold rotation axis. The 2-bppt ligand chelates two four-coordinated Ag(I) atoms through its two bipyridine-like arms. The O atoms of the perchlorate anion are disordered each over two positions of equal occupancy. Adjacent complex mol-ecules are linked by ?-? inter-actions between the pyridine and pyrimidine rings [centroid-centroid distance = 3.663?(8)?Å].

| S-EPMC3011527 | biostudies-literature

Bis(benzimidazol-1-yl)methane dihydrate.

Project description:The bis-(benzimidazol-1-yl)methane mol-ecule of the title compound, C(15)H(12)N(4)·2H(2)O, displays a trans conformation with a twofold axis running through the methylene C atom. Two adjacent water mol-ecules are bonded to this mol-ecule through O-H?N hydrogen bonds, forming a trimer. Adjacent trimers are connected together via C-H?O inter-actions, forming a chain running along the b-axis direction. Two such chains are joined together via ?-? inter-actions [centroid-centroid distance = 3.556?(2)?Å], forming double chains, which are connected via the water mol-ecules through C-H?O associations, forming a sheet structure. The sheets are stacked on top of each other along the a-axis direction and connected through O-H?O and C-H?O inter-actions, forming a three-dimensional ABAB layer network structure.

| S-EPMC3213524 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine dihydrate.

Project description:In the title compound, C10H8N8·2H2O or H2bmtz·2H2O [bmtz = 3,6-bis-(2'-pyrimid-yl)-1,2,4,5-tetra-zine], the asymmetric unit consists of one-half mol-ecule of H2bmtz and one water mol-ecule, the whole H2bmtz mol-ecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-di-hydro-1,2,4,5-tetra-zine moiety. In the crystal, N-H?O, N-H?N, O-H?O hydrogen bonds and aromatic ?-? stacking inter-actions link the components into a three-dimensional supra-molecular network. Hirshfeld surface analysis was used to further investigate the inter-molecular inter-actions in the crystal structure.

| S-EPMC7133042 | biostudies-literature

1,4-Bis(pyrimidin-2-yl-sulfanyl)-butane.

Project description:The -SCH(2)CH(2)CH(2)CH(2)S- portion of the title compound, C(12)H(14)N(2)S(2), adopts an extended zigzag conformation. The angles at the tetra-hedral carbon atoms are marginally increased [113.63?(12)° and 111.38?(17)° for S-C-C and C-C-C respectively] from the idealized tetra-hedral angle. The mol-ecule lies on an inversion center located at the mid-point of the butyl chain. In the crystal, there is a ?-? stacking inter-action between inversion-related pyrimidine rings with mean inter-planar spacing of 3.494?(2)?Å.

| S-EPMC3009222 | biostudies-literature

Bis[2-((4,6-dimethyl-pyrimidin-2-yl){2-[(4,6-dimethyl-pyrimidin-2-yl)sulfan-yl]eth-yl}amino)-eth-yl] disulfide.

Project description:Bis[2-(4,6-dimethyl-pyrimidin-2-ylsulfan-yl)eth-yl]amine under hydro-thermal conditions has unexpectedly been transformed into the title compound, C(32)H(44)N(10)S(4). In the title mol-ecule, the zigzag 3,10-diaza-6,7-disulfanyldodecyl skeleton has two dimethyl-pyrimidinylsulfanyl groups at both ends, and the aza atoms each carry a dimethyl-pyrimidinyl unit. The N atoms in the skeleton show a planar coordination.

| S-EPMC2983405 | 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