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פותח על ידי קלירמאש פתרונות בע"מ -
The crystal structures and Hirshfeld surface analyses of four 3,5-di­acetyl-2-methyl-2,3-di­hydro-1,3,4-thia­diazol-2-yl derivatives
Year:
2019
Authors :
אננט מאני, קרטיק
;
.
Volume :
75
Co-Authors:

M. NizamMohideen, S. Syed Abuthahir, V. Viswanathan, D. Velmurugan

Facilitators :
From page:
1436
To page:
1444
(
Total pages:
9
)
Abstract:

The title compounds, 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl benzoate, C20H19N3O4S (I), 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl isobutyrate 0.25-hydrate, C17H21N3O4S·0.25H2O (II), 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl propionate, C16H19N3O4S (III) and 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl cinnamate chloroform hemisolvate, C22H21N3O4S·0.5CHCl3 (IV), all crystallize with two independent molecules (A and B) in the asymmetric unit in the triclinic P space group. Compound II crystallizes as a quaterhydrate, while compound IV crystallizes as a chloroform hemisolvate. In compounds I, II, III (molecules A and B) and IV (molecule A) the five-membered thiadiazole ring adopts an envelope conformation, with the tetrasubstituted C atom as the flap. In molecule B of IV this ring is flat (r.m.s. deviation 0.044Å). The central benzene ring is in general almost normal to the mean plane of the thiadiazole ring in each molecule, with dihedral angles ranging from 75.8(1) to 85.5(2)°. In the crystals of all four compounds, the A and B molecules are linked via strong N - H⋯O hydrogen bonds and generate centrosymmetric four-membered R 4 4(28) ring motifs. There are C - H⋯O hydrogen bonds present in the crystals of all four compounds, and in I and II there are also C - H⋯π interactions present. The intermolecular contacts in the crystals of all four compounds were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots. © 2019 International Union of Crystallography. All rights reserved.

Note:
Related Files :
1,3,4-thiadiazoles
Acetamides
Benzoates
Cinnamates
Crystal structure
Hirshfeld surface analysis
hydrogen bonding
עוד תגיות
תוכן קשור
More details
DOI :
10.1107/S2056989019011915
Article number:
0
Affiliations:
Database:
סקופוס
Publication Type:
מאמר
;
.
Language:
אנגלית
Editors' remarks:
ID:
44278
Last updated date:
02/03/2022 17:27
Creation date:
22/10/2019 11:40
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Scientific Publication
The crystal structures and Hirshfeld surface analyses of four 3,5-di­acetyl-2-methyl-2,3-di­hydro-1,3,4-thia­diazol-2-yl derivatives
75

M. NizamMohideen, S. Syed Abuthahir, V. Viswanathan, D. Velmurugan

The crystal structures and Hirshfeld surface analyses of four 3,5-di­acetyl-2-methyl-2,3-di­hydro-1,3,4-thia­diazol-2-yl derivatives

The title compounds, 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl benzoate, C20H19N3O4S (I), 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl isobutyrate 0.25-hydrate, C17H21N3O4S·0.25H2O (II), 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl propionate, C16H19N3O4S (III) and 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl cinnamate chloroform hemisolvate, C22H21N3O4S·0.5CHCl3 (IV), all crystallize with two independent molecules (A and B) in the asymmetric unit in the triclinic P space group. Compound II crystallizes as a quaterhydrate, while compound IV crystallizes as a chloroform hemisolvate. In compounds I, II, III (molecules A and B) and IV (molecule A) the five-membered thiadiazole ring adopts an envelope conformation, with the tetrasubstituted C atom as the flap. In molecule B of IV this ring is flat (r.m.s. deviation 0.044Å). The central benzene ring is in general almost normal to the mean plane of the thiadiazole ring in each molecule, with dihedral angles ranging from 75.8(1) to 85.5(2)°. In the crystals of all four compounds, the A and B molecules are linked via strong N - H⋯O hydrogen bonds and generate centrosymmetric four-membered R 4 4(28) ring motifs. There are C - H⋯O hydrogen bonds present in the crystals of all four compounds, and in I and II there are also C - H⋯π interactions present. The intermolecular contacts in the crystals of all four compounds were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots. © 2019 International Union of Crystallography. All rights reserved.

Scientific Publication
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