ISSN:
1042-7163
Keywords:
Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Single crystals of potassium hydrogentartrate, (2R,2R)-KO2C(CHOH)2CO2H, were taken from a three-year-old wine bottle. The structure was determined by low-temperature single-crystal X-ray diffraction analysis using a Siemens SMART diffractometer. (2R,2R)-KO2C(CHOH)2CO2H crystallizes in the orthorhombic space group P212121 with Z = 4 and unit cell dimensions a = 7.6065(5), b = 7.7599(5), and c = 10.6054(7) Å. The structure of an isolatedhydrogentartrate anion, (2R,2R)-[O2C(CHOH)2-CO2H]-, was calculated at the semiempirical AM1 and PM3 levels of theory with a VSTO-3G* basis set and in addition ab initio at the self-consistent level of theory using a standard 6-31G(d, p) basis set (Non-SI units employed: kcal ≈ 4.184 kJ, Å = 10-10 m).© 1998 John Wiley & Sons, Inc. Heteroatom Chem 9:307-310, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
