Unknown

Dataset Information

0

Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa-diazol-3-yl)phen-oxy]prop-yl}-N-(11-hy-droxy-undec-yl)isoxazole-3-carboxamide hemihydrate.

ABSTRACT: The title compound, C29H42N4O5·0.5H2O, comprises four structural units. A flexible prop-yloxy unit in a gauche conformation, with a -C(H2)-C(H2)-C(H2)-O- torsion angle of -64.32?(18)°, connects an isoxazole ring and an approximately planar phenyl-oxa-diazole ring system [with a maxixmum devation of 0.061?(2)?Å], which are oriented almost parallel to one another with a dihedral angle of 10.75?(7)°. Furthermore, a C11-alkyl chain with a terminal hy-droxy group links to the 3-position of the isoxazole ring via an amide bond. In the crystal, a half-occupancy solvent water mol-ecule connects to a neighbouring mol-ecule via an inter-molecular O-H?O(water) hydrogen bond to the C11-alkyl chain hy-droxy group.

SUBMITTER: Salorinne K 

PROVIDER: S-EPMC4420136 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa-diazol-3-yl)phen-oxy]prop-yl}-N-(11-hy-droxy-undec-yl)isoxazole-3-carboxamide hemihydrate.

Salorinne K K   Lahtinen T T  

Acta crystallographica. Section E, Crystallographic communications 20150418 Pt 5

The title compound, C29H42N4O5·0.5H2O, comprises four structural units. A flexible prop-yloxy unit in a gauche conformation, with a -C(H2)-C(H2)-C(H2)-O- torsion angle of -64.32 (18)°, connects an isoxazole ring and an approximately planar phenyl-oxa-diazole ring system [with a maxixmum devation of 0.061 (2) Å], which are oriented almost parallel to one another with a dihedral angle of 10.75 (7)°. Furthermore, a C11-alkyl chain with a terminal hy-droxy group links to the 3-position of the isoxaz  ...[more]

Similar Datasets

Unknown 4-[5-(4-Benzoyl-oxyphen-yl)-1,2,4-oxa-diazol-3-yl]phenyl benzoate.
| S-EPMC3629595 | biostudies-literature
Unknown 8-[(3-Phenyl-1,2,4-oxa-diazol-5-yl)meth-oxy]quinoline monohydrate.
| S-EPMC3772468 | biostudies-literature
Unknown 8-{[3-(3-Meth-oxy-phen-yl)-1,2,4-oxa-diazol-5-yl]meth-oxy}quinoline monohydrate.
| S-EPMC3648286 | biostudies-literature
Unknown (S)-tert-Butyl 3-(3-phenyl-1,2,4-oxa-diazol-5-yl)piperidine-1-carboxyl-ate.
| S-EPMC3007067 | biostudies-literature
Unknown Ethyl 5-[6-(furan-2-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazol-3-yl]-2,6-di-methylnicotinate.
| S-EPMC2915037 | biostudies-literature
Unknown tert-Butyl 4-{5-[3-(tri-fluoro-meth-oxy)phen-yl]-1,2,4-oxa-diazol-3-yl}piperazine-1-carboxyl-ate.
| S-EPMC3648287 | biostudies-literature
Unknown 5-Methyl-N-[2-(trifluoro-meth-yl)phen-yl]isoxazole-4-carboxamide.
| S-EPMC3344567 | biostudies-literature
Unknown 2-(5-Methyl-1,3,4-oxa-diazol-2-yl)phenyl acetate.
| S-EPMC4011247 | biostudies-literature
Unknown {4-[5-(4-tert-Butyl-phen-yl)-1,3,4-oxa-diazol-2-yl]phen-yl}methanol.
| S-EPMC3051771 | biostudies-literature
Unknown 4-[(E)-2,6-Dichloro-benzyl-ideneamino]-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.
| S-EPMC2962131 | biostudies-literature