Crystal and molecular structure of N-(S)-. cap alpha. -bromophenylacetyl-(S)-proline methyl ester, C/sub 14/H/sub 16/NO/sub 3/BR
The structure of the title compound, C/sub 14/H/sub 16/NO/sub 3/Br, was determined by X-rays. M /SUB r/ = 326.19, tetragonal, space group P4/sub 3/, a = 9.2030(6), c = 16.9979(9) A, V /SUB c/ = 1439.6 A/sup 3/, Z = 4, D /SUB x/ = 1.51 Mg m/sup -3/. Cu K..cap alpha.. radiation (graphite crystal monochromator, lambda = 1.54184 A), ..mu..(Cu K..cap alpha..) = 39.49 cm/sup -1/, T = 290 K. Final conventional R-factor = 0.039, R /SUB w/ = 0.052 for 2566 unique reflections and 204 variables. The structure was solved using MULTAN and DIRDIF. The presence of bromine in the structure enabled the unambiguous assignment of the space group. The synthesis to prepare the title compound yields only one stereoisomer with the S-configuration, caused by the chirality of the S-proline methyl ester.
- Research Organization:
- Univ, of Nijmegen, Nijmegen
- OSTI ID:
- 6874195
- Journal Information:
- J. Crystallogr. Spectrosc. Res.; (United States), Vol. 16:5
- Country of Publication:
- United States
- Language:
- English
Similar Records
Crystal and molecular structure of 5-bromo-pentacyclo(4. 3. 0. 0 /SUP 2,5/. 0 /SUP 3,8/. 0 /SUP 4,7/ ) nonane-4 -carboxylic acid, C/sub 10/H/sub 9/BrO/sub 2/
Crystal and molecular structure of niobocene carbonyl chloride. pi. -(C/sub 5/H/sub 5/)/sub 2/Nb(CO)Cl and refinement of the structure of niobocene carbonyl hydride. pi. -(C/sub 5/H/sub 5/)/sub 2/Nb(CO)H
Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BROMINE COMPLEXES
CATALYTIC EFFECTS
MOLECULAR STRUCTURE
TETRAGONAL LATTICES
CARBOXYLIC ACID ESTERS
BOND ANGLE
BOND LENGTHS
CATALYSTS
COMPUTERIZED SIMULATION
CRYSTALLOGRAPHY
ENANTIOMORPHS
PROLINE
X-RAY DIFFRACTION
AMINES
AMINO ACIDS
AZOLES
CARBOXYLIC ACIDS
COHERENT SCATTERING
COMPLEXES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIFFRACTION
DIMENSIONS
ESTERS
HETEROCYCLIC ACIDS
HETEROCYCLIC COMPOUNDS
LENGTH
ORGANIC ACIDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PYRROLES
PYRROLIDINES
SCATTERING
SIMULATION
400201* - Chemical & Physicochemical Properties