Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-(1,3,7,9-tetra-methyl-2,4,6,8-tetra-oxo-1,2,3,4,6,7,8,9-octa-hydro-pyrido[2,3-d:6,5-d']dipyrimidin-5-yl)benzamide di-methyl-formamide hemisolvate.

ABSTRACT: The title compound, C20H18N6O5·0.5C3H7NO, crystallized as a di-methyl-formamide (DMF) solvate. In the main mol-ecule, the dihedral angle between the pyridodi-pyrimidine fused-ring system and the benzamide substituent is 82.26?(11)°. In the crystal, the benzamide mol-ecules are linked by N-H?O hydrogen bonds to generate tetra-mers with an approximate square-prismatic shape, which appears to correlate with the tetra-gonal crystal symmetry. The DMF mol-ecule is disordered about a crystallographic twofold axis and accepts a C-H?O inter-action from the benzamide mol-ecule.

SUBMITTER: Ayvazyan A

PROVIDER: S-EPMC4257167 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-(1,3,7,9-tetra-methyl-2,4,6,8-tetra-oxo-1,2,3,4,6,7,8,9-octa-hydro-pyrido[2,3-d:6,5-d']dipyrimidin-5-yl)benzamide di-methyl-formamide hemisolvate.

Ayvazyan Armen A

Acta crystallographica. Section E, Structure reports online 20140917 Pt 10

The title compound, C20H18N6O5·0.5C3H7NO, crystallized as a di-methyl-formamide (DMF) solvate. In the main mol-ecule, the dihedral angle between the pyridodi-pyrimidine fused-ring system and the benzamide substituent is 82.26 (11)°. In the crystal, the benzamide mol-ecules are linked by N-H⋯O hydrogen bonds to generate tetra-mers with an approximate square-prismatic shape, which appears to correlate with the tetra-gonal crystal symmetry. The DMF mol-ecule is disordered about a crystallographic t ...[more]

PMID: 25484655

Similar Datasets

Crystal structures and supra-molecular features of 9,9-dimethyl-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one, 3,7-di-aza-spiro-[bi-cyclo-[3.3.1]nonane-9,1'-cyclo-penta-ne]-2,4,6,8-tetra-one and 9-methyl-9-phenyl-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one di-methyl-formamide monosolvate.

Project description:Compounds (I), C9H10N2O4, (II), C11H12N2O4, and (III), C14H12N2O4·C3H7NO represent 9,9-disubstituted-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one deriv-atives with very similar mol-ecular geometries for the bicyclic framework: the dihedral angle between the planes of the imide groups is 74.87 (6), 73.86 (3) and 74.83 (6)° in (I)-(III), respectively. The dimethyl derivative (I) is positioned on a crystallographic twofold axis and its overall geometry deviates only slightly from idealized C2v symmetry. The spiro-cyclo-pentane derivative (II) and the phen-yl/methyl analog (III) retain only inter-nal Cs symmetry, which in the case of (II) coincides with crystallographic mirror symmetry. The cyclo-pentane moiety in (II) adopts an envelope conformation, with the spiro C atom deviating from the mean plane of the rest of the ring by 0.548 (2) Å. In compound (III), an N-H⋯O hydrogen bond is formed with the di-methyl-formamide solvent mol-ecule. In the crystal, both (I) and (II) form similar zigzag hydrogen-bonded ribbons through double inter-molecular N-H⋯O hydrogen bonds. However, whereas in (I) the ribbons are formed by two trans-arranged O=C-N-H amide fragments, the amide fragments are cis-positioned in (II). The formation of ribbons in (III) is apparently disrupted by participation of one of its N-H groups in hydrogen bonding with the solvent mol-ecule. As a result, the mol-ecules of (III) form zigzag chains rather than the ribbons through inter-molecular N-H⋯O hydrogen bonds. The crystal of (I) was a pseudo-merohedral twin.

| S-EPMC5499299 | biostudies-literature

Tetra-kis{2,4-bis-[(1-oxo-2-pyridyl)-sulfanyl-methyl]mesitylene} acetone hemisolvate 11.5-hydrate.

Project description:In the crystal structure of the title compound, 4C(21)H(22)N(2)O(2)S(2)·0.5C(3)H(6)O·11.5H(2)O, there are four crystallographically independent mol-ecules (A, B, C, D) with similar geometries, 11 water mol-ecules and a solvent acetone mol-ecule which is disordered with a water mol-ecule with occupancy factors of 0.5:0.5. The dihedral angles formed by the mesitylene ring with the two pyridyl rings are 82.07?(3) and 78.39?(3)° in mol-ecule A, 86.20?(3) and 82.29?(3)° in mol-ecule B, 81.05?(3) and 76.0?(4)° in mol-ecule C, 86.0?(3) and 80.9?(3)° in moleule D. The two pyridyl rings form dihedral angles of 41.17?(4), 64.01?(3), 81.9?(3) and 82.25?(3)° in mol-ecules A, B, C and D, respectively. The crystal structure is stabilized by inter-molecular O-H?O hydrogen bonds and possible weak C-H?? inter-actions. Some short intra-molecular S?O contacts are apparent [2.684?(4)-2.702?(4)?Å].

| S-EPMC2968049 | biostudies-literature

cis-1-Ethyl-4,4,6,8-tetra-methyl-2-tosyl-2,3,3a,4,6,7,8,9-octa-hydro-1H-pyrrolo[3',4':3,4]pyrano[6,5-d]pyrimidine-7,9-dione.

Project description:In the title compound, C(22)H(29)N(3)O(5)S, the pyrrolidine ring is cis-fused to the dihydro-pyran ring. The pyrrolidine and dihydro-pyran rings adopt twist and half-chair conformations, respectively. The mol-ecule is in a folded conformation; the sulfonyl-bound benzene ring lies over the pyrimidine-dione ring, with a weak ?-? inter-action [centroid-centroid distance = 3.6147?(4)?Å]. A weak intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked into a three-dimensional network by C-H?O hydrogen bonds.

| S-EPMC2977440 | biostudies-literature

Crystal structure of tetra-aqua-(di-methyl-formamide)-tetra-kis-(?-N,2-dioxido-benzene-1-carboximidato)tetra-kis-(?-tri-methyl-acetato)-tetra-manganese(III)sodiumyttrium-di-methyl-formamide-water (1/8.04/0.62).

Project description:The synthesis and crystal structure for the title compound, [YNaMn4(C7H4NO3)4(C5H9O2)4(H2O)3.76(C3H7NO)0.24]·8.04C3H7NO·0.62H2O or [Y(III)Na(OTMA)4[12-MCMn(III)N(shi)-4](H2O)3.76(DMF)0.24·8.04DMF·0.62H2O, where OTMA is tri-methyl-acetate, MC is metallacrown, shi(3-) is salicyl-hydroximate, and DMF is N,N-di-methyl-formamide, is reported. The macrocyclic metallacrown consists of an -[Mn(III)-N-O]4- ring repeat unit, and the metallacrown captures one Y(III) ion and one Na(I) ion in the central cavity on opposite faces of the metallacrown. Overall the metallacrown is domed towards the side of the Na(I) ion. Both the Y(III) and Na(I) ions are eight-coordinate, and the tri-methyl-acetate anions bridge the central Y(III) to each ring Mn(III) ion. The ring Mn(III) ions are six-coordinate with a tetra-gonally distorted octa-hedral geometry.

| S-EPMC4645067 | biostudies-literature

Tetra-kis(2-methyl-benzimidazolium) ?-octa-molybdate(VI).

Project description:The asymmetric unit of the title compound, (C(8)H(9)N(2))(4)[Mo(8)O(26)], consists of two 2-methyl-benzimidazolium cations and one-half of a ?-Mo(8)O(26) (4-) anion, which is completed by crystallographic inversion symmetry. An extensive net of N-H?O hydrogen bonds between the cations and anions contribute to the crystal packing.

| S-EPMC2979158 | biostudies-literature

Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra-zol-5-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate-di-methyl-formamide-water (2/1/1).

Project description:The asymmetric unit of the title compound, 2C15H16N6O3·C3H7NO·H2O, contains two independent ethyl 6-methyl-2-oxo-4-[4-(1H-tetra-zol-5-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrim-id-ine-5-carboxyl-ate mol-ecules, in which the dihedral angles between the tetra-zole and benzene rings are 20.54?(12) and 12.13?(12)°. An intra-molecular C-H?O hydrogen bond occurs in each mol-ecule. In the crystal, N-H?O, N-H?N, O-H?O and O-H?N hydrogen bonds, as well as weak C-H?O and C-H?N hydrogen bonds, link the mol-ecules into a three-dimensional supra-molecular architecture. ?-? stacking is also observed between parallel tetra-zole rings of adjacent mol-ecules, the centroid-centroid distance being 3.482?(6)?Å.

| S-EPMC3914044 | biostudies-literature

2,2,7,7,12,12,17,17-Octa-methyl-21,22,23,24-tetra-thia-2,7,12,17-tetra-germapenta-cyclo-[16.2.1.1(3,6).1(8,11).1(13,16)]tetra-cosa-3,5,8,10,13,15,18,20-octa-ene.

Project description:The title compound, [Ge4(CH3)8(C4H2S)4], crystallizes with one-half mol-ecule in the asymmetric unit, the whole mol-ecule being generated by inversion symmetry. The dihedral angle between adjacent thio-phene rings is 72.84 (14)°. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, leading to the formation of chains along [100].

| S-EPMC3588302 | biostudies-literature

4,6,10,12,16,18,22,24-Octa-O-methyl-2,8,14,20-tetra-pentylresorcin[4]arene.

Project description:The complete molecule of the title compound, C(56)H(80)O(8), is generated by a crystallographic inversion centre. The dihedral angle between the aromatic ring and the unique half of the molecule is 81.52?(16)°. There are no ?-? inter-actions in the crystal structure.

| S-EPMC3201257 | biostudies-literature

4a-Hy-droxy-3,3,6,6-tetra-methyl-9-[6-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-deca-hydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate.

Project description:The pyridine ring in the title compound, C(39)H(47)NO(7)·0.5C(2)H(5)OH·0.5 H(2)O, is connected to one 3,3,6,6-tetra-methyl-1,8-dioxoxanthenyl and one 4a-hy-droxy-3,3,6,6-tetra-methyl-1,8-dioxodeca-hydroxanthenyl substituent in the 2- and 6-positions of the ring. In the former substituent, the six-membered xanthenyl ring adopts a flattened envelope conformation (with the methine C atom as the flap) while in the latter, the six-membered xanthenyl ring adopts a twisted envelope conformation (with the C atom bearing the hy-droxy group representing the flap). The hy-droxy H atom forms an intra-molecular hydrogen bond to the pyridyl N atom. An ethanol solvent mol-ecule is disordered with respect to a water mol-ecule in a 1:1 ratio. The water mol-ecule itself is disordered over two positions of equal occupancy.

| S-EPMC3099750 | biostudies-literature

N-(9,11-Dimeth-oxy-4-oxo-2,3,4,6,7,11b-hexa-hydro-1H-pyrido[2,1-a]isoquinolin-3-yl)benzamide.

Project description:The title schulzeine derivative, C(22)H(24)N(2)O(4), crystallizes with two crystallographically independent mol-ecules of almost identical conformation in the asymmetric unit. The tricyclic core of schulzeine has a fused-three-ring system comprising the tetra-hydro-isoquinoline and ?-lactam moieties. In both mol-ecules, the pyridine ring adopts a twisted-boat conformation, whereas the lactam ring is in a boat conformation. The two meth-oxy groups are slightly twisted from the attached benzene ring [C-O-C-C torsion angles = -21.3?(2) and -20.5?(2)° in mol-ecule A, and -6.3?(2) and -16.2?(2)° in mol-ecule B] and the benzamide moiety is in a (-)-synclinal conformation with respect to the lactam ring. In the crystal, mol-ecules are linked into V-shaped dimers by inter-molecular N-H?O hydrogen bonds and weak C-H?O inter-actions. These dimers are stacked into V-shaped columns along the a axis. Adjacent columns are further linked in an anti-parallel manner. C-H?? inter-actions are also observed.

| S-EPMC3050218 | 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