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Crystal structure of hexa-prop-2-en-1-yl 4,4',4'',4''',4'''',4'''''-[1,3,5,2λ(5),4λ(5),6λ(5)-tri-aza-triphosphinine-2,2,4,4,6,6-hexa-yl-hexa-kis-(-oxy)]hexa-benzoate.

ABSTRACT: In the title compound, C60H54N3O18P3, the central phosphazene ring is essentially planar, with an r.m.s. deviation of the six fitted atoms of 0.068 Å. The P-N bond lengths are within the narrow range 1.575 (2)-1.585 (2) Å, indicating the electrons are delocalized within the ring. The two ethenyl benzoate substituents on each P atom are located up and down with respect to the plane of the central P3N3 ring. The atoms of two terminal propenyl groups are disordered over two sets of sites, with refined site-occupancy ratios of 0.249 (12):0.751 (12) and 0.476 (9):0.524 (9). No intermolecular interactions are observed.

SUBMITTER: Zhu J

PROVIDER: S-EPMC4719920 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of hexa-methyl 4,4',4'',4''',4'''',4'''''-[(1,3,5,2?5,4?5,6?5-tri-aza-triphosphinine-2,2,4,4,6,6-hexa-yl)hexa-kis-(-oxy)]hexa-benzoate.

Project description:The title compound, C48H42N3O18P3, achieved in a two-step synthesis, comprises a cyclo-triphosphazene core and six 4-meth-oxy-carbonyl-phen-oxy groups. Each P atom is attached to two substituents located up and down with respect to the plane of the phosphazene ring, the central P3N3 ring having a twist-boat conformation. The three O/P/O planes and five of the six benzene rings are nearly perpendicular to the mean plane through the phosphazene ring [dihedral angles = 82.98?(8)-88.92?(8)°], while the remaining benzene ring forms a dihedral angle of 25.72?(7)°. The crystal packing is stabilized by van der Waals inter-actions only.

| S-EPMC5598859 | biostudies-literature

2,5-Bis[2-({bis-[3-(dimethyl-aza-nium-yl)prop-yl]aza-nium-yl}meth-yl)phen-yl]-1,3,4-oxadiazole hexa-kis-(perchlorate) sesquihydrate.

Project description:In the title hydrated salt, C36H66N8O(6+)·6ClO4(-)·1.5H2O, the asymmetric unit consists of a hexa-protonated [H6L](6+) cation, five perchlorate anions in general positions, two on twofold rotation axes (one of which is disordered), and two water mol-ecules of crystallization in general positions, one of them disordered around a twofold crystallographic axis. In the [H6L](6+) cation, two strong intra-molecular N-H?N hydrogen bonds occur, involving the N atoms of the oxadiazole ring as acceptors and the closest NH(+) groups of each dipropyl-enetriamine unit. In the crystal, the [H6L](6+) cations form channels along the a-axis direction, in which the perchlorate counter-ions and the water mol-ecules are lodged. The crystal packing features a network of N-H?O and O-H?O hydrogen bonds involving the NH(+) groups of the [H6L](6+) cation, the perchlorate anions and the water mol-ecules.

| S-EPMC3589030 | biostudies-literature

2-(4-Methyl-pyridin-2-yl)-4',4',6',6'-tetra-kis-(pyrrolidin-1-yl)-1H,2H-spiro-[naphtho-[1,2-e][1,3,2]oxaza-phosphinine-3,2'-[1,3,5,2,4,6]tri-aza-triphosphinine].

Project description:In the title spiro-phosphazene derivative, C33H46N9OP3, the phosphazene and six-membered N/O rings are in flattened chair and twisted-boat conformations, respectively. The naphthalene ring system and the pyridine ring are oriented at a dihedral angle of 41.82?(4)°. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules related by translation along the a axis into chains. C-H?? inter-actions aggregate these chains into layers parallel to the ab plane.

| S-EPMC3685126 | biostudies-literature

Prop-2-en-1-yl 4-(4,5-diphenyl-1H-imidazol-2-yl)benzoate.

Project description:The title compound, C25H20N2O2, crystallized with two mol-ecules in the asymmetric unit, in one of which the atoms of the terminal propenyl group are disordered over two sets of sites, with a refined occupancy ratio of 0.870?(4):0.130?(4). The central imidazole ring makes dihedral angles of 25.51?(11), 40.73?(11) and 27.36?(11)° with the three pendant rings in one molecule and 22.56?(10), 60.72?(10) and 5.85?(10)° in the other. In the crystal, mol-ecules are linked by N-H?N and C-H?O hydrogen bonds, forming a three-dimensional network. The crystal structure also features C-H?? inter-actions and ?-? stacking [centroid-centroid distances = 3.8834?(18) and 3.9621?(17)?Å] inter-actions.

| S-EPMC3770380 | biostudies-literature

2-Meth-oxy-4-(prop-2-en-1-yl)phenyl benzoate.

Project description:In the title compound, C17H16O3, the benzene rings are twisted by 63.54?(5)°. The twist is similar to that found in the unsubstituted compound, phenyl benzoate. The crystal packing features C-H?O hydrogen bonds.

| S-EPMC3770366 | biostudies-literature

4,4'-Bis[(E)-(2,3-diiodo-prop-2-en-1-yl)-oxy]biphen-yl.

Project description:Iodine adds across both triple bonds of 4,4'-bis-(prop-2-yn--yl-oxy)biphenyl, yielding the 4,4'-bis-(2,3-diiodo-all-yloxy)biphenyl title compound, C(18)H(14)I(4)O(2); the 2,3-diiodo-ally-oxy substituents have the I atoms in an E configuration. In the biphenyl portion of the mol-ecule, the aromatic rings are inclined by 37.8?(2)°.

| S-EPMC3052146 | biostudies-literature

(R)-(3-Carb-oxy-2-hy-droxy-prop-yl)tri-methyl-aza-nium chloride.

Project description:In the title salt (common name l-carnitine hydro-chloride), C(7)H(16)NO(3) (+)·Cl(-), the organic cation features a carb-oxy-lic part (-CO(2)H) having unambigous single- and double-bonds [1.336?(2), 1.211?(2)?Å]. There is a large N-C-C bond angle [115.9?(1)°] for the C atom connected to the bulky trimethyl-amino substituent. In the crystal, the acid H atom forms a hydrogen bond to the chloride anion, whereas the hydroxyl H atom forms a longer hydrogen bond to the anion, generating a helical chain running along [001].

| S-EPMC3344540 | biostudies-literature

2-Meth-oxy-4-(prop-2-en-1-yl)phenyl 2,4-di-chloro-benzoate.

Project description:In the title compound, C17H14Cl2O3, the two benzene rings are twisted by 73.6?(2)°. The twist is similar to that found in the unsubstituted compound, viz. phenyl benzoate. In the crystal, inversion dimers are linked by pairs of C-H?O inter-actions.

| S-EPMC3770367 | biostudies-literature

Crystal Structure of (E)-2-(3,3,3-tri-fluoro-prop-1-en-1-yl)aniline.

Project description:The mol-ecule of the title compound, C9H8F3N, adopts an E configuration with respect to the C=C double bond. The dihedral angle between the benzene ring and the prop-1-enyl group is 25.4?(3)°. In the crystal, mol-ecules are linked via pairs of N-H?F hydrogen bonds into inversion dimers with an R 2 2(16) ring motif. The dimers are linked by C-H?N hydrogen bonds, forming a ribbon structure along the b-axis direction. The ribbons are linked by N-H?? and C-H?? inter-actions, generating a three-dimensional network.

| S-EPMC6176427 | biostudies-literature

(2E)-1-(Pyridin-2-yl)-3-(2,4,5-tri-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:The title heteroaryl chalcone derivative, C17H17NO4, is close to planar: the dihedral angle between the pyridine and benzene rings is 3.71?(11)° and the meth-oxy C atoms deviate from their attached ring by 0.046?(3), -0.044?(2) and 0.127?(3)?Å. The disposition of the pyridine N atom and the carbonyl group is anti [N-C-C-O = -177.7?(2)°]. In the crystal, mol-ecules are linked by weak C-H?N and C-H?O inter-actions into (100) sheets and an aromatic ?-? stacking inter-action between the pyridine and benzene ring, with a centroid-centroid separation of 3.7036?(14)?Å also occurs.

| S-EPMC3770358 | biostudies-literature

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