Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry

被引:546
作者
Allen, FH [1 ]
Motherwell, WDS [1 ]
机构
[1] Cambridge Crystallog Data Ctr, Cambridge CB2 1EZ, England
关键词
D O I
10.1107/S0108768102004895
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The Cambridge Structural Database (CSD) and its associated software systems have formed the basis for more than 800 research applications in structural chemistry, crystallography and the life sciences. Relevant references, dating from the mid-1970s, and brief synopses of these papers are collected in a database, DBUse, which is freely available via the CCDC website. This database has been used to review research applications of the CSD in organic chemistry, including supramolecular applications, and in organic crystal chemistry. The review concentrates on applications that have been published since 1990 and covers a wide range of topics, including structure correlation, conformational analysis, hydrogen bonding and other intermolecular interactions, studies of crystal packing, extended structural motifs, crystal engineering and polymorphism, and crystal structure prediction. Applications of CSD information in studies of crystal structure precision, the determination of crystal structures from powder diffraction data, together with applications in chemical informatics, are also discussed.
引用
收藏
页码:407 / 422
页数:16
相关论文
共 205 条
  • [1] The C-H•••Cl hydrogen bond:: Does it exist?
    Aakeröy, CB
    Evans, TA
    Seddon, KR
    Pálinkó, I
    [J]. NEW JOURNAL OF CHEMISTRY, 1999, 23 (02) : 145 - 152
  • [2] Allen F. H., 1990, TETRAHEDRON COMPUT M, V3, P757
  • [3] Halogen•••O(nitro) supramolecular synthon in crystal engineering:: A combined crystallographic database and ab initio molecular orbital study
    Allen, FH
    Lommerse, JPM
    Hoy, VJ
    Howard, JAK
    Desiraju, GR
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1997, 53 : 1006 - 1016
  • [4] TABLES OF BOND LENGTHS DETERMINED BY X-RAY AND NEUTRON-DIFFRACTION .1. BOND LENGTHS IN ORGANIC-COMPOUNDS
    ALLEN, FH
    KENNARD, O
    WATSON, DG
    BRAMMER, L
    ORPEN, AG
    TAYLOR, R
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1987, (12): : S1 - S19
  • [5] Hydrogen-bond acceptor and donor properties of divalent sulfur (Y-S-Z and R-S-H)
    Allen, FH
    Bird, CM
    Rowland, RS
    Raithby, PR
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1997, 53 : 696 - 701
  • [6] SYSTEMATIC ANALYSIS OF STRUCTURAL DATA AS A RESEARCH TECHNIQUE IN ORGANIC-CHEMISTRY
    ALLEN, FH
    KENNARD, O
    TAYLOR, R
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 1983, 16 (05) : 146 - 153
  • [7] The Cambridge Structural Database: a quarter of a million crystal structures and rising
    Allen, FH
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1): : 380 - 388
  • [8] A SYSTEMATIC STUDY OF COORDINATE PRECISION IN X-RAY STRUCTURE ANALYSES .2. PREDICTIVE ESTIMATES OF ESDS FOR THE GENERAL-ATOM CASE
    ALLEN, FH
    COLE, JC
    HOWARD, JAK
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1995, 51 : 112 - 121
  • [9] A SYSTEMATIC STUDY OF COORDINATE PRECISION IN X-RAY STRUCTURE ANALYSES .1. DESCRIPTIVE STATISTICS AND PREDICTIVE ESTIMATES OF ESDS FOR C ATOMS
    ALLEN, FH
    COLE, JC
    HOWARD, JAK
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1995, 51 : 95 - 111
  • [10] Carbonyl-carbonyl interactions can be competitive with hydrogen bonds
    Allen, FH
    Baalham, CA
    Lommerse, JPM
    Raithby, PR
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1998, 54 : 320 - 329