Dataset Information

Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis-(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra-methyl-tetra-hydro-5H-bis-[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)meth-oxy]meth-yl}pyridazine monohydrate.

ABSTRACT: In the title compound, C₂₇H₃₀N₄O₆·H₂O, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23?(6) and 12.98?(9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45?(10)°. In the crystal, O-H_water?O_pyran, O-H_water?O_{meth-oxy-meth-yl} and O-H_water?N_pyridazine hydrogen bonds link the mol-ecules into chains along [010]. In addition, weak C-H_dioxolo?O_dioxolo hydrogen bonds and a weak C-H_{meth-oxy-meth-yl}?? inter-action complete the three-dimensional structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (55.7%), H?C/C?H (14.6%), H?O/O?H (14.5%) and H?N/N?H (9.6%) inter-actions. Hydrogen-bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Electrochemical measurements are also reported.

SUBMITTER: Filali M

PROVIDER: S-EPMC6690445 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis-(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra-methyl-tetra-hydro-5H-bis-[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)meth-oxy]meth-yl}pyridazine monohydrate.

Filali Mouad M Elmsellem Hicham H Hökelek Tuncer T El-Ghayoury Abdelkrim A Stetsiuk Oleh O El Hadrami El Mestafa EM Ben-Tama Abdessalam A

Acta crystallographica. Section E, Crystallographic communications 20190712 Pt 8

In the title compound, C27H30N4O6·H2O, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)°. In the crystal, O-Hwater⋯Opyran, O-Hwater⋯Ometh-oxy-meth-yl and O-H ...[more]

PMID: 31417786

Dataset Information

Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis-(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra-methyl-tetra-hydro-5H-bis-[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)meth-oxy]meth-yl}pyridazine monohydrate.

Publications

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Similar Datasets

[(3aS,5aR,8aR,8bS)-2,2,7,7-Tetra-methyl-tetra-hydro-3aH-bis-[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl (R)-N-(1-phenyl-eth-yl)sulfamate.
| S-EPMC3344676 | biostudies-literature

Ethyl 1'-methyl-2-oxo-4'-[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetra-methyl-tetra-hydro-3aH-bis-[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]-2H-spiro-[ace-naphthyl-ene-1,2'-pyrrolidine]-3'-carboxyl-ate.
| S-EPMC3790386 | biostudies-literature

6a-Nitro-6-(2,2,7,7-tetra-methyl-tetra-hydro-3aH-bis-[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)-6a,6b,7,8,9,11a-hexa-hydro-6H-spiro-[chromeno[3,4-a]pyrrolizine-11,11'-indeno-[1,2-b]quinoxaline].
| S-EPMC3914082 | biostudies-other

8b,8c-Diphenyl-2,6-bis(4-pyridyl-meth-yl)-perhydro-2,3a,4a,6,7a,8a-hexa-aza-cyclo-penta-[def]fluorene-4,8-dithione chloro-form solvate.
| S-EPMC3006766 | biostudies-literature

{6-[2,5-Bis(chloro-meth-yl)-3,4-dihydroxy-tetra-hydro-furan-2-yl-oxy]-3-chloro-4,5-dihydr-oxy-3,4,5,6-tetra-hydro-2H-pyran-2-yl}methyl acetate dihydrate.
| S-EPMC2980221 | biostudies-literature

Ethyl (1R,1'S,2'S,7a'R)-2-oxo-1'-[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetra-methyl-tetra-hydro-3aH-bis-[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]-1',2',5',6',7',7a'-hexa-hydro-2H-spiro-[acenaphthyl-ene-1,3'-pyrrolizine]-2'-carboxyl-ate.
| S-EPMC3275060 | biostudies-literature

4,4'-[8b,8c-Bis(ethoxycarbonyl)-4,8-dioxo-2,3,5,6-tetra-hydro-1H,4H-2,3a,4a,6,7a,8a-hexa-azacyclo-penta-[def]fluorene-2,6-diyl]dipyridinium bis-(tetra-fluorido-borate).
| S-EPMC2960665 | biostudies-literature

trans-Tetra-aqua-bis-(pyridazine-4-car-box-yl-ato-κO)magnesium(II) dihydrate.
| S-EPMC3051979 | biostudies-literature

Bis(2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl](hydr-oxy)meth-yl}piperidin-1-ium) tetra-chloridodiphenyl-stannate(IV).
| S-EPMC2983573 | biostudies-literature

Tetra-kis(μ(3)-2-{[1,1-bis-(hydroxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}-6-methoxy-phenol-ato)tetra-nickel(II) tetra-hydrate.
| S-EPMC2961190 | biostudies-literature