Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Fluoro-phen-yl)-2-(4-methoxy-phen-oxy)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

ABSTRACT: There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(26)H(17)FN(4)O(3), which differ in the dihedral angles between the aromatic rings (fluorophenyl, phenyl) and the pyrrolopyrimidine rings [0.6?(3)/76.3° and 73.7?(3)/64.6°, respectively]. The crystal structure is mainly stabilized by C-H?O and C-H?F inter-actions.

SUBMITTER: Zeng GP

PROVIDER: S-EPMC2960589 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Fluoro-phen-yl)-2-(4-methoxy-phen-oxy)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Zeng Guo-Ping GP Yan Shi-Rong SR

Acta crystallographica. Section E, Structure reports online 20080806 Pt 9

There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(26)H(17)FN(4)O(3), which differ in the dihedral angles between the aromatic rings (fluorophenyl, phenyl) and the pyrrolopyrimidine rings [0.6 (3)/76.3° and 73.7 (3)/64.6°, respectively]. The crystal structure is mainly stabilized by C-H⋯O and C-H⋯F inter-actions. ...[more]

PMID: 21201670

Similar Datasets

3-(4-Fluoro-phen-yl)-2-(2-naphth-yloxy)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Project description:The title compound, C(29)H(17)FN(4)O(2), may be used as a new precursor for obtaining bioactive mol-ecules. There are two crystallographically independent mol-ecules in the asymmetric unit. The phenyl ring, 4-fluoro-phenyl ring and 2-naphth-yloxy ring are twisted with respect to the pyrrolopyrimidine ring by 52.30 (11)/49.05 (11), 80.94 (10)/88.36 (10) and 60.58 (7)/83.76 (7)°, respectively. The crystal packing is stabilized by weak C-H⋯N hydrogen bonds.

| S-EPMC2970989 | biostudies-literature

Ethyl 2-diethyl-amino-4-oxo-3,5-diphenyl-4,5-dihydro-3H-pyrrolo-[3,2-d]pyrimidine-7-carboxyl-ate.

Project description:In the title compound, C(25)H(26)N(4)O(3), the two fused pyrrolo-[3,2-d]pyrimidine rings form a dihedral angle of 3.7?(2)°. The two substituent phenyl rings are twisted with respect to the pyrrole and pyrimidine rings, making dihedral angles of 57.2?(2) and 69.0?(2)°, respectively. The ethyl and eth-oxy groups are disordered over two positions; the site occupancies are 0.53?(1) and 0.47?(1) for ethyl, and 0.63?(1) and 0.37?(1) for eth-oxy. The crystal packing features C-H?O hydrogen bonds.

| S-EPMC3254465 | biostudies-literature

Ethyl 3-(4-chloro-phen-yl)-2-(dipentyl-amino)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo-[3,2-d]pyrimidine-7-carboxyl-ate.

Project description:In the title compound, C(31)H(37)ClN(4)O(3), the fused rings of the pyrrolo-[3,2-d]pyrimidine system form a dihedral angle of 5.80?(11)°. The phenyl and benzene rings are twisted with respect to the mean plane of the pyrrolo-[3,2-d]pyrimidine system [maximum deviation = 0.077?(2)?Å], making dihedral angles of 61.05?(12) and 75.39?(10)°, respectively. The eth-oxy group is disordered over two positions with the site-occupancy ratio fixed at 0.54:0.46. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming a two-dimensional network lying parallel to the ab plane. There are also ?-? [centroid-centroid distances = 3.5954?(17) and 3.965?(2)?Å] and C-H?? inter-actions present.

| S-EPMC3393266 | biostudies-literature

7-(Benzyl-sulfan-yl)-5-(2-methoxy-phen-yl)-1,3-dimethyl-5,6-dihydro-pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione.

Project description:In the mol-ecule of the title compound, C(22)H(22)N(4)O(3)S, the benzene and phenyl rings are oriented at a dihedral angle of 88.72?(4)°. The other two rings have flattened-boat conformations. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2960738 | biostudies-literature

2-Morpholino-4-oxo-4,5-dihydro-thio-phene-3-carbonitrile.

Project description:The title compound, C(9)H(10)N(2)O(2)S, was obtained from the treatment of ethyl 4-cyano-3-hydr-oxy-5-morpholinothio-phene-2-carboxyl-ate with concentrated HCl. The mean plane of the essentially planar dihydro-thio-phene ring is almost orthogonal to the mirror plane of the N-morpholine substituent, making a dihedral angle of 87.2 (2)°.

| S-EPMC2970977 | biostudies-literature

2-(4-Methoxy-phen-yl)-4,5-dihydro-1H-imidazole.

Project description:In the title mol-ecule, C(10)H(12)N(2)O, the dihedral angle between the benzene and imidazole rings is 14.86?(16)°. The approximately planar arrangement of the mol-ecule results in a distance of 2.54?Å between an ortho-H atom of the benzene ring and the double-bonded N atom of the imidazole ring. In the crystal structure, symmetry-related mol-ecules are linked by inter-molecular N-H?N hydrogen bonds into one-dimensional chains extending along the a axis.

| S-EPMC2968807 | biostudies-literature

(2Z)-Ethyl 5-(4-methoxy-phen-yl)-7-methyl-3-oxo-2-(3,4,5-trimethoxy-benzyl-idene)-3,5-dihydro-2H-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(27)H(28)N(2)O(7)S, the dihedral angles between the thia-zole ring and the mono- and tris-ubstituted benzene rings are 87.8?(2) and 17.9?(3)°, respectively. The dihydro-pyrimidine ring adopts a flattened boat conformation. In the crystal structure, ?-? stacking occurs [centroid-centroid separation = 3.6611?(11)?Å].

| S-EPMC2968379 | biostudies-literature

6,7-Dihydro-4-(4-methoxy-phen-yl)-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Project description:In the title compound, C(21)H(16)N(4)O(2), the dihedral angle between the meth-oxy-substituted benzene ring and the ring system formed by the pyridinone ring and the pyrazole ring is 57.4?(1)°, and that between the unsubstituted phenyl ring and the ring system is 135.6?(1)°. In the crystal structure, mol-ecules are linked together via inter-molecular N-H?O hydrogen bonds.

| S-EPMC2959259 | biostudies-literature

2-(2-Methoxy-phen-yl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole.

Project description:In the title mol-ecule, C(12)H(15)NO(2), the oxazole ring adopts an envelope conformation. Overall, the mol-ecule is approximately planar, the dihedral angle between the mean plane through all but the methyl-ene C atom of the five-membered ring and the aromatic ring being 8.6?(1)°. A weak C-H?O inter-action contributes to the stabilization of the crystal structure.

| S-EPMC2915019 | biostudies-literature

2-(4-Methoxy-phen-yl)-6-trifluoro-methyl-1H-pyrrolo[3,2-c]quinoline monohydrate.

Project description:In the title compound, C(19)H(13)F(3)N(2)O·H(2)O, the phenyl and pyrroloquinoline ring system are close to coplanar [dihedral angle = 10.94?(4)°]. The meth-oxy group also is almost coplanar with the phenyl ring [5.4?(1)°]. In the crystal structure N-H?O(water) and water-quinoline O-H?N hydrogen bonds build up a supra-molecular chain-like arrangement along [001]. The remaining H atom of the water mol-ecule does not take part in classical hydrogen bonds. Instead, this O-H bond points toward the center of the phenyl ring of a neighbouring mol-ecule. Weak C-H?O and C-H?? inter-actions are also present.

| S-EPMC2979020 | 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