Structure of Wallach's compound. Single-crystal x-ray structure determination of trans-2,5-bis(trichloromethyl)-N-(1'-hydroxy-2',2',2'-trichloroethyl)-4-imino-1,3-dioxolane
The structure of Wallach's compound, C/sub 7/H/sub 4/O/sub 3/NCl/sub 9/, prepared in 1874 from concentrated aqueous solutions of potassium cyanide and chloral hydrate, has long been undecided. By single crystal X-ray crystallography it has now been established as trans-2,5-bis(trichloromethyl)-N-(1'-hydroxy-2',2',2'-trichloroethyl)-4-imino-1,3-dioxolane, confirming the tentative assignment by /sup 1/H and /sup 13/C NMR spectrography. The title compound is monoclinic, P2/sub 1//c; a = 8.445 (1), b = 10.948(1), c = 17.923(4) A; ..beta.. = 94.36(1)/sup 0/; Z = 4. The structure was solved by direct methods, from data collected at room temperature on an Enraf-Nonius CAD4 diffractometer, and refined by least squares to a final R value of 0.041 using 2101 reflections.
- Research Organization:
- Univ. of Cape Town, South Africa
- OSTI ID:
- 6367504
- Journal Information:
- J. Crystallogr. Spectrosc. Res.; (United States), Vol. 17:2
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
36 MATERIALS SCIENCE
POLYACETALS
MONOCLINIC LATTICES
NMR SPECTRA
X-RAY DIFFRACTION
BOND ANGLE
BOND LENGTHS
CARBON 13
CHLORINATED ALIPHATIC HYDROCARBONS
COUPLING CONSTANTS
CYANIDES
HYDRATES
HYDROGEN 1
J-J COUPLING
LABELLED COMPOUNDS
LATTICE PARAMETERS
LEAST SQUARE FIT
MOLECULAR STRUCTURE
NITROGEN 15
ORGANIC NITROGEN COMPOUNDS
POTASSIUM COMPOUNDS
SYNTHESIS
ALKALI METAL COMPOUNDS
CARBON ISOTOPES
COHERENT SCATTERING
COUPLING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIFFRACTION
DIMENSIONS
EVEN-ODD NUCLEI
HALOGENATED ALIPHATIC HYDROCARBONS
HYDROGEN ISOTOPES
INTERMEDIATE COUPLING
ISOTOPES
LENGTH
LIGHT NUCLEI
MAXIMUM-LIKELIHOOD FIT
NITROGEN ISOTOPES
NUCLEI
NUMERICAL SOLUTION
ODD-EVEN NUCLEI
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC POLYMERS
POLYMERS
SCATTERING
SPECTRA
STABLE ISOTOPES
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
360602 - Other Materials- Structure & Phase Studies