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Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole
-
Guido D. Frey
,
Wolfgang W. Schoeller
Veröffentlicht/Copyright:
2. Juni 2014
The crystal structure of 1-(1H-pyrazol-4-yl)ethanone (commonly known as 4-acetylpyrazole; C5H6N2O) was determined from single-crystal X-ray data at 173 K: monoclinic, space group P21/n (no. 14), a = 3.865(1), b = 5.155(1), c = 26.105(8) Å, β = 91.13(1)°, V = 520.0(2) Å3 and Z = 4. The adjacent molecules assemble into a wave-like ribbon structure in the solid state, linked by strong intermolecular N-H...N hydrogen bonds between the pyrazole rings and a weak C-H...O=C hydrogen bond involving the carbonyl group. The ribbons are stacked in the solid state via weak π interactions between the pyrazole rings.
Graphical Abstract
Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole
Received: 2014-3-17
Published Online: 2014-6-2
Published in Print: 2014-7-1
© 1946 – 2014: Verlag der Zeitschrift für Naturforschung
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Artikel in diesem Heft
- Synthesis, Structure and Thermal Decomposition of a New Iodine Inclusion Compound in the 2,2-Dimethylpropane-1,3-diamine/HI/I2 System
- Rapid Microwave Synthesis and Structural Phase Diagram of LnxY1−xMnO3
- Gold-Tin Ordering in SrAu2Sn2
- The Stannides EuPd2Sn2, EuPt2Sn2, EuAu2Sn2, and Eu5.4Sn5.6 – Structure and Magnetic Properties
- Line-Shape Analyses of Solid-state 17O NMR Spectra for Hexagonal Ice
- A Novel Alkali-Metal Hydrido-tris(pyrazolyl)borate (Tp*) Complex. Isolation and Crystal Structure of [(Me2CO)3(NaTp*)2]
- Synthesis and Structure of an Aluminum Bis(3-chloropentanedionate) Isopropoxide: [Al(μ-OiPr)(3-Clacac)2]2
- Carbon-modified MgH2: Experimental and ab-initio Investigations
- Synthesis and Antitumor Activity of Some N2-(Thien-3-yl)amidrazones
- Synthesis of New TGX-221 Analogs
- Crystal Structure Explains Crystal Habit for the Antiviral Drug Rimantadine Hydrochloride
- The Reaction of Cyanamidium Salts with Ylidenecyanamide Derivatives
- Iridoid Glycosides from Lagotis alutacea
- Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole
