The crystal structure of the title compound, C~19~H~17~ClN~4~OS, has been determined in order to elucidate the molecular conformation. The pyrazole ring makes dihedral angles of 74.3 (3)° and 2.9 (3)° with the phenyl and tolyl rings, respectively; these two six-membered rings are twisted by 71.6 (3)
5-Amino-1-(5-methyl-1-phenylpyrazol-4-ylcarbonyl)pyrazole-4-carbonitrile
✍ Scribed by Li, Jia-Cheng ;Feng, Yu-Hong ;Lin, Qiang ;Zhang, De-La
- Book ID
- 104491339
- Publisher
- International Union of Crystallography
- Year
- 2007
- Tongue
- English
- Weight
- 989 KB
- Volume
- 63
- Category
- Article
- ISSN
- 1600-5368
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✦ Synopsis
In the molecule of the title compound, C 15 H 12 N 6 O, the central pyrazole ring forms dihedral angles of 25.10 (7) and 40.22 ( 7) with the outer pyrazole and phenyl rings, respectively. In the crystal structure, centrosymmetrically related molecules are linked into dimers by intermolecular N-HÁ Á ÁN hydrogen bonds. The dimers interact along the b axis through intermolecular C-HÁ Á ÁO hydrogen bonds to form chains. There is an intramolecular N-HÁ Á ÁO hydrogen bond.
📜 SIMILAR VOLUMES
Single-crystal X-ray study T = 298 K Mean (C±C) = 0.005 A Ê Disorder in main residue R factor = 0.072 wR factor = 0.215 Data-to-parameter ratio = 13.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
The title compound, C 20 H 14 Cl 2 F 3 N 5 , is a tricyclic amide with an overall U-shape, each of the the three rings being planar. There areinteractions between the pyrazole ring and the benzene ring with the dimethylamine substituent.
In the title compound, C~11~H~4~Cl~3~F~3~N~4~, the dihedral angle between the pyrazole and the N-substituted benzene ring planes is 84.5 (2)°. The crystal structure is stabilized by N—H...N hydrogen bonds.