Absolute-Structure Determination: Past, Present and Future

被引:15
作者
Flack, Howard D. [1 ]
机构
[1] Univ Geneva, Geneva, Switzerland
关键词
Absolute configuration; Absolute structure; Flack parameter; Resonant scattering; X-ray crystallography; X-RAY CRYSTALLOGRAPHY; SPONTANEOUS RESOLUTION; INTENSITY STATISTICS; STRUCTURE REFINEMENT; CONFIGURATION; ASSIGNMENT; DIFFERENCE; AVERAGES;
D O I
10.2533/chimia.2014.26
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Single-crystal X-ray crystallography is the major analytical technique in use today for absoluteconfiguration determination. The origins of absolute-structure determination, starting from Friedel's 1913 proof that the intensities of the opposites hkl and (h) over bar(k) over bar(l) over bar are identical, are traced. The important structural principles derived from the study of chiral, but pseudo-mirror symmetric, methyprylon are described. For the present time, the use of the average and difference intensities of the opposites hkl and (h) over bar(k) over bar(l) over bar are stressed. This leads to the use of Friedif, of 2AD and selected D plots, of R-merge and the D-Patterson. The best techniques for absolute-structure determination in the future are described. Some advice to the scientific community concludes the paper.
引用
收藏
页码:26 / 30
页数:5
相关论文
共 45 条
[1]   TiGePt - a study of Friedel differences [J].
Ackerbauer, Sarah-Virginia ;
Borrmann, Horst ;
Buergi, Hans-Beat ;
Flack, Howard D. ;
Grin, Yuri ;
Linden, Anthony ;
Palatinus, Lukas ;
Schweizer, W. Bernd ;
Warshamanage, Rangana ;
Woerle, Michael .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2013, 69 :457-464
[2]   STEREOCHEMISTRY AND ABSOLUTE STRUCTURE OF (+)-8-BETA-ACETOXY-12-(4-BROMOBENZOYLOXY)-13,14,15,16-TETRANORLABDANE,C25H35BRO4 [J].
BERNARDINELLI, G ;
DUNAND, A ;
FLACK, HD ;
YVON, K ;
GIERSCH, W ;
OHLOFF, G .
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1984, 40 (NOV) :1911-1914
[3]   LEAST-SQUARES ABSOLUTE-STRUCTURE REFINEMENT - A CASE-STUDY OF THE EFFECT OF ABSORPTION CORRECTION, DATA REGION, STABILITY CONSTANT AND NEGLECT OF LIGHT-ATOMS [J].
BERNARDINELLI, G ;
FLACK, HD .
ACTA CRYSTALLOGRAPHICA SECTION A, 1987, 43 :75-78
[4]   LEAST-SQUARES ABSOLUTE-STRUCTURE REFINEMENT - PRACTICAL EXPERIENCE AND ANCILLARY CALCULATIONS [J].
BERNARDINELLI, G ;
FLACK, HD .
ACTA CRYSTALLOGRAPHICA SECTION A, 1985, 41 (SEP) :500-511
[5]   DETERMINATION OF THE ABSOLUTE CONFIGURATION OF OPTICALLY ACTIVE COMPOUNDS BY MEANS OF X-RAYS [J].
BIJVOET, JM ;
PEERDEMAN, AF ;
VANBOMMEL, AJ .
NATURE, 1951, 168 (4268) :271-272
[6]   Differences in the Intensity of X-Ray Reflection from the two 111-surfaces of Sphalerite [J].
Coster, D. ;
Knol, K. S. ;
Prins, J. A. .
ZEITSCHRIFT FUR PHYSIK, 1930, 63 (5-6) :345-369
[7]   Non-racemic (scalemic) planar-chiral five-membered metallacycles: routes, means, and pitfalls in their synthesis and characterization [J].
Djukic, Jean-Pierre ;
Hijazi, Akram ;
Flack, Howard D. ;
Bernardinelli, Gerald .
CHEMICAL SOCIETY REVIEWS, 2008, 37 (02) :406-425
[8]   Applications and properties of the Bijvoet intensity ratio [J].
Flack, H. D. ;
Bernardinelli, G. .
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2008, 64 :484-493
[9]   The use of X-ray crystallography to determine absolute configuration [J].
Flack, H. D. ;
Bernardinelli, G. .
CHIRALITY, 2008, 20 (05) :681-690
[10]   The mean-square Friedel intensity difference in P1 with a centrosymmetric substructure [J].
Flack, H. D. ;
Shmueli, U. .
ACTA CRYSTALLOGRAPHICA SECTION A, 2007, 63 :257-265