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Crystal structure of 2-chloro-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine 2-oxide.

ABSTRACT: The title compound, C26H38ClN2OP, was synthesized by reacting phosphoryl chloride with N,N'-bis-(2,6-diiso-propyl-phen-yl)ethane-1,2-di-amine in the presence of N-methyl-morpholine which acted as an auxilliary base to quench the HCl released as a by-product. The resultant N-heterocyclic phosphine five-membered ring adopts a half-chair conformation and features a tetra-coordinate P atom ligated by the chelating di-amine [P-N = 1.6348?(14) and 1.6192?(14)?Å], one double-bonded O atom [P1-O1 = 1.4652?(12)?Å] and one Cl atom [P1-Cl1 = 2.0592?(7)?Å]. The sterically hindered 2,6-diiso-propyl-phenyl (Dipp) groups twist away from the central heterocycle, with torsion angles of -75.66?(19) and 83.39?(19)° for the P-N-Car-Car links. A number of intra-molecular C-H?N, C-H?O and C-H?Cl close contacts occur. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds to generate [010] chains. C-H?? inter-actions are also observed.

SUBMITTER: Veinot AJ

PROVIDER: S-EPMC5418795 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature

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Crystal structure of 2-chloro-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine 2-oxide.

Veinot Alex J AJ Hendsbee Arthur D AD Masuda Jason D JD

Acta crystallographica. Section E, Crystallographic communications 20170421 Pt 5

The title compound, C26H38ClN2OP, was synthesized by reacting phosphoryl chloride with N,N'-bis-(2,6-diiso-propyl-phen-yl)ethane-1,2-di-amine in the presence of N-methyl-morpholine which acted as an auxilliary base to quench the HCl released as a by-product. The resultant N-heterocyclic phosphine five-membered ring adopts a half-chair conformation and features a tetra-coordinate P atom ligated by the chelating di-amine [P-N = 1.6348 (1 ...[more]

PMID: 28529787

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Project description:The title compounds, [FeCl2(C15H20N2)4], (I), [FeBr2(C15H20N2)4], (II), and [FeBr2(C15H20N2)4]·2C4H10O, (IIb), respectively, all have triclinic symmetry, with (I) and (II) being isotypic. The Fe(II) atoms in each of the structures are located on an inversion center. They have octa-hedral FeX 2N4 (X = Cl and Br, respectively) coordination spheres with the Fe(II) atom coordinated by two halide ions in a trans arrangement and by the tertiary N atom of four aryl-imidazole ligands [1-(2,6-diiso-propyl-phen-yl)-1H-imidazole] in the equatorial plane. In the two independent ligands, the benzene and imidazole rings are almost normal to one another, with dihedral angles of 88.19?(15) and 79.26?(14)° in (I), 87.0?(3) and 79.2?(3)° in (II), and 84.71?(11) and 80.58?(13)° in (IIb). The imidazole rings of the two independent ligand mol-ecules are inclined to one another by 70.04?(15), 69.3?(3) and 61.55?(12)° in (I), (II) and (IIb), respectively, while the benzene rings are inclined to one another by 82.83?(13), 83.0?(2) and 88.16?(12)°, respectively. The various dihedral angles involving (IIb) differ slightly from those in (I) and (II), probably due to the close proximity of the diethyl ether solvent mol-ecule. There are a number of C-H?halide hydrogen bonds in each mol-ecule involving the CH groups of the imidazole units. In the structures of compounds (I) and (II), mol-ecules are linked via pairs of C-H?halogen hydrogen bonds, forming chains along the a axis that enclose R 2 (2)(12) ring motifs. The chains are linked by C-H?? inter-actions, forming sheets parallel to (001). In the structure of compound (IIb), mol-ecules are linked via pairs of C-H?halogen hydrogen bonds, forming chains along the b axis, and the diethyl ether solvent mol-ecules are attached to the chains via C-H?O hydrogen bonds. The chains are linked by C-H?? inter-actions, forming sheets parallel to (001). In (I) and (II), the methyl groups of an isopropyl group are disordered over two positions [occupancy ratio = 0.727?(13):0.273?(13) and 0.5:0.5, respectively]. In (IIb), one of the ethyl groups of the diethyl ether solvent mol-ecule is disordered over two positions (occupancy ratio = 0.5:0.5).

Dataset Information

Crystal structure of 2-chloro-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine 2-oxide.

Publications

Crystal structure of 2-chloro-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine 2-oxide.

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