Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(pyrrolidin-1-yl)phosphinic (2,4-di-fluoro-benzo-yl)amide.

ABSTRACT: The P atom in the title mol-ecule, C(15)H(20)F(2)N(3)O(2)P, is in a distorted tetra-hedral P(O)(N)(N)(2) environment. The phosphoryl group and the NH unit adopt a syn orientation with respect to each other. An F atom at position 2 and an H atom at position 6 are found to occupy similar sites in a 0.70:0.30 ratio and were refined with fixed occupancies. The pyrrolidin-1-yl rings are disordered over two sets of sites, with site occupancies of 0.566?(6) and 0.434?(6), and were refined using a two-part model. In the crystal, hydrogen-bonded dimers linked by pairs of N-H?O(P) hydrogen bonds generate an R(2) (2)(8) ring motif.

SUBMITTER: Keikha M

PROVIDER: S-EPMC3435709 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(pyrrolidin-1-yl)phosphinic (2,4-di-fluoro-benzo-yl)amide.

Keikha Mojtaba M Pourayoubi Mehrdad M Jasinski Jerry P JP Golen James A JA

Acta crystallographica. Section E, Structure reports online 20120811 Pt 9

The P atom in the title mol-ecule, C(15)H(20)F(2)N(3)O(2)P, is in a distorted tetra-hedral P(O)(N)(N)(2) environment. The phosphoryl group and the NH unit adopt a syn orientation with respect to each other. An F atom at position 2 and an H atom at position 6 are found to occupy similar sites in a 0.70:0.30 ratio and were refined with fixed occupancies. The pyrrolidin-1-yl rings are disordered over two sets of sites, with site occupancies of 0.566 (6) and 0.434 (6), and were refined using a two-p ...[more]

PMID: 22969580

Similar Datasets

N-(2,6-Difluoro-benzo-yl)-P,P-bis-(pyrrolidin-1-yl)phosphinic amide.

Project description:The phosphoryl and carbonyl groups in the title compound, C(15)H(20)F(2)N(3)O(2)P, are anti with respect to each other (but the P- and C-groups are separated by another atom) and the P atom is in a tetra-hedral coordination environment. Two C atoms in one of the pyrrolidinyl fragments are disordered over two sets of sites with occupancies of 0.746 (8) and 0.254 (8). The environments of the pyrrolidinyl N atoms show a slight deviation from planarity and none of the three N atoms is involved in any hydrogen bond as an acceptor. In the crystal, pairs of inter-molecular N-H⋯O hydrogen bonds form inversion dimers.

| S-EPMC3200646 | biostudies-literature

(2,7-Dimethoxy-naphthalene-1,8-di-yl)bis-(4-fluoro-benzo-yl)dimethanone.

Project description:The title compound, C(26)H(18)F(2)O(4), is a naphthalene derivative in which the two aroyl groups at the 1- and 8-positions (peri positions) are anti to each other. There is an appreciable difference in the dihedral angles between the naphthalene ring system and the two benzene rings [66.88?(7)° and 88.09?(6)°]. In the crystal, weak C-H?O inter-actions involving one of the carbonyl groups and an aromatic C-H group ortho to the F atom seem to stabilize the packing of the mol-ecules.

| S-EPMC2979763 | biostudies-literature

Dichloro-phosphinic bis-(2-chloro-eth-yl)amide.

Project description:In the title compound, C4H8Cl4NOP, the two chloro-ethyl groups are not related by crystallographic symmetry. The difference in the conformation of the two groups is shown by their N-C-C-Cl torsion angles of 64.57?(15) and 175.62?(10)°.

| S-EPMC3588365 | biostudies-literature

Crystal structure of N,N'-bis-(2,4-di-fluoro-benzo-yloxy)benzene-1,2:4,5-tetra-carboximide.

Project description:Mol-ecules of the title compound, C24H8F4N2O8, have Ci point-group symmetry in the crystal, as they lie on crystallographic inversion centres (Z' = 1/2). The di-fluoro-phenyl ring is disordered over two orientations; the final refined occupancy factors of the two components of disorder are 0.947 (4) and 0.053 (4). In the crystal, some Car-H⋯F inter-actions are present, which involve the most acidic H atom of the mol-ecule.

| S-EPMC5956342 | biostudies-literature

P,P-Bis[4-(dimethyl-amino)-phen-yl]-N,N-bis-(propan-2-yl)phosphinic amide.

Project description:The mol-ecular structure of the title compound, C(22)H(34)N(3)OP, adopts a distorted tetra-hedral geometry at the P atom, with the most noticeable distortion being for the O-P-N angle [117.53?(10)°]. An effective cone angle of 187° was calculated for the compound. In the crystal, weak C-H?O inter-actions create infinite chains along [100], whereas C-H?? inter-actions propagating in [001] generate a herringbone motif.

| S-EPMC3569256 | biostudies-literature

Bis{N-[bis-(pyrrolidin-1-yl)phosphor-yl]-2,2,2-trichloro-acetamide}di-nitrato-dioxidouranium(VI).

Project description:The crystal structure of the title compound, [U(NO(3))(2)O(2)(C(10)H(17)Cl(3)N(3)O(2)P)(2)], is composed of centrosymmetric [UO(2)(L)(2)(NO(3))(2)] mol-ecules {L is N-[bis-(pyrrolidin-1-yl)phosphor-yl]-2,2,2-trichloro-acetamide, C(10)H(17)Cl(3)N(3)O(2)P}. The U(VI) ion, located on an inversion center, is eight-coordinated with axial oxido ligands and six equatorial oxygen atoms of the phosphoryl and nitrate groups in a slightly distorted hexa-gonal-bipyramidal geometry. One of the pyrrolidine fragments in the ligand is disordered over two conformation (occupancy ratio 0.58:0.42). Intra-molecular N-H⋯O hydrogen bonds between the amine and nitrate groups are found.

| S-EPMC2983502 | biostudies-literature

2,4-Bis(4-chloro-benzo-yl)-1-(4-chloro-phen-yl)-3,5-di-2-thienylcyclo-hexa-nol methanol hemisolvate.

Project description:The title compound, C(34)H(25)Cl(3)O(3)S(2)·0.5CH(3)OH, was synthesized by the reaction of thio-phene-2-carbaldehyde with acetophenone and NaOH under solvent-free conditions, using tetra-butylammonium bromide as a phase-transfer catalyst. The central six-membered ring adopts a chair conformation with the bulky thio-phene, 4-chloro-phenyl and 4-chloro-benzoyl substituents in equatorial positions. The hydroxyl group is in an axial position and forms an intra-molecular O-H⋯O hydrogen bond to the carbonyl group of an adjacent 4-chloro-benzoyl substituent. The methanol solvent mol-ecules are disordered equally over two positions within one-dimensional channels, with site occupancy factors of 0.25.

| S-EPMC2961125 | biostudies-literature

1-(1-Benzo-furan-2-yl)ethanone O-(2,6-di-fluoro-benz-yl)oxime.

Project description:In the title compound, C17H13F2NO2, the 2,2-di-fluoro-benz-yloxy residue assumes an E configuration with respect to the benzo-furan system. The benzene ring makes a dihedral angle of 61.70?(4)° with the fused ring system (r.m.s. deviation = 0.008?Å). In the crystal, mol-ecules are connected by weak C-H?F hydrogen bonds into chains extending parallel to the b-axis direction.

| S-EPMC3914113 | biostudies-literature

N,N'-(Ethane-1,2-di-yl)bis-(methane-sulfon-amide).

Project description:The mol-ecular structure of the title compound, C4H12N2O4S2, has crystallographic inversion symmetry. The central N-C-C-N moiety was refined as disordered over two sets of sites with an approximate occupancy ratio of 3:1 [0.742 (15):0.258 (15). In the crystal, N-H⋯O hydrogen bonds link adjacent mol-ecules into a thick sheet structure parallel to the b-axis direction.

| S-EPMC3998313 | biostudies-literature

2,4-Bis(4-fluoro-phen-yl)-2,3-dihydro-1H-1,5-benzodiazepine.

Project description:In the title compound, C(21)H(16)F(2)N(2), the seven-membered 1,4-diazepine ring of the benzodiazepine ring system adopts a distorted-boat conformation. The benzene ring of this system makes dihedral angles of 18.6?(2) and 78.8?(2)° with those of two fluoro-phenyl substituents. In the crystal, inversion dimers linked by two weak C-H?F hydrogen bonds generate R(2) (2)(20) ring motifs. There are also weak N-H?? and C-H?? inter-actions.

| S-EPMC3089231 | 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